[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate

C18H21ClFNO5S — CID 8664316

IUPAC[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C18H21ClFNO5S/c19-12-5-6-15(16(20)9-12)18(23)26-10-17(22)21(13-3-1-2-4-13)14-7-8-27(24,25)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2/t14-/m1/s1
InChIKeyLDLPMZQAQCVTMA-CQSZACIVSA-N
MW417.89 g/mol
LogP2.59
Rot. Bonds5

About [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate

[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (PubChem CID 8664316) has the molecular formula C18H21ClFNO5S and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
PubChem CID8664316
Molecular FormulaC18H21ClFNO5S
Molecular Weight417.89 g/mol
Exact Mass417.08
IUPAC Name[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESO=C(OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C18H21ClFNO5S/c19-12-5-6-15(16(20)9-12)18(23)26-10-17(22)21(13-3-1-2-4-13)14-7-8-27(24,25)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2/t14-/m1/s1
InChIKeyLDLPMZQAQCVTMA-CQSZACIVSA-N
XLogP2.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 5194694
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 16301872
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4208958
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4538020
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16233226
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 16233256
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 11947658
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3477043
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3974385
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 51914252

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (CID 8664316) is [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is O=C(OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1F.
What is the InChIKey of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The InChIKey is LDLPMZQAQCVTMA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21ClFNO5S/c19-12-5-6-15(16(20)9-12)18(23)26-10-17(22)21(13-3-1-2-4-13)14-7-8-27(24,25)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2/t14-/m1/s1.
What are the key properties of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate has a molecular weight of 417.89 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).