[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate

C15H19ClN2O4S — CID 1260867

IUPAC[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)O[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1
InChIInChI=1S/C15H19ClN2O4S/c16-11-3-5-12(6-4-11)17-15(19)22-14-10-23(20,21)9-13(14)18-7-1-2-8-18/h3-6,13-14H,1-2,7-10H2,(H,17,19)/t13-,14+/m0/s1
InChIKeyKMQWTBWVBPRDIK-UONOGXRCSA-N
MW358.85 g/mol
LogP2.15
Rot. Bonds3

About [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate

[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate (PubChem CID 1260867) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
PubChem CID1260867
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)O[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1
InChIInChI=1S/C15H19ClN2O4S/c16-11-3-5-12(6-4-11)17-15(19)22-14-10-23(20,21)9-13(14)18-7-1-2-8-18/h3-6,13-14H,1-2,7-10H2,(H,17,19)/t13-,14+/m0/s1
InChIKeyKMQWTBWVBPRDIK-UONOGXRCSA-N
XLogP2.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate (CID 1260867) is [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)O[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1.
What is the InChIKey of [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is KMQWTBWVBPRDIK-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c16-11-3-5-12(6-4-11)17-15(19)22-14-10-23(20,21)9-13(14)18-7-1-2-8-18/h3-6,13-14H,1-2,7-10H2,(H,17,19)/t13-,14+/m0/s1.
What are the key properties of [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate?
[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 358.85 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 1260867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).