Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate

CAS Number: 1000018-25-6
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CCOC(C(CC1)CCN1S(NC(OC(C)(C)C)=O)(=O)=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C13H24N2O6S
Molecular Weight
336.408
Drug-likeness
-32.405
CAS
1000018-25-6
InChI key
HWLHFRDIBQJGNI-UHFFFAOYSA-N
SMILES
CCOC(C(CC1)CCN1S(NC(OC(C)(C)C)=O)(=O)=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000018-25-6
Molecule Name Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate
Molecular Formula C13H24N2O6S
SMILES CCOC(C(CC1)CCN1S(NC(OC(C)(C)C)=O)(=O)=O)=O
InChI InChI=1S/C13H24N2O6S/c1-5-20-11(16)10-6-8-15(9-7-10)22(18,19)14-12(17)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)
InChI Key HWLHFRDIBQJGNI-UHFFFAOYSA-N
CanonicalSyTyLFy b3fe566a8f84f8de
TotalMolweight 336.408
Molecular Weight 336.408
MonoisotopicMass 336.135508
CLogP 1.6138
CLogS -2.359
H Acceptors 8
H Donors 1
TotalSurfaceArea 246.59
Relative PSA 0.36364
PolarSurfaceArea 110.39
Drug-likeness -32.405
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.63636
Molecula Flexibility 0.67155
Molecular Complexity 0.68031
Fragments 1
Non HAtoms 22
NonCHAtoms 9
Electronegative Atoms 9
Rotatable Bond 5
Rings Closures 1
Small Rings 1
Sp3Atoms 14
Symmetricatoms 5
Amides 2

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