[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C18H22FNO5S — CID 7126326

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FNO5S/c19-15-6-2-1-5-14(15)18(8-3-4-9-18)17(22)25-11-16(21)20-13-7-10-26(23,24)12-13/h1-2,5-6,13H,3-4,7-12H2,(H,20,21)/t13-/m0/s1
InChIKeyDZOHGZKXOFDLFD-ZDUSSCGKSA-N
MW383.44 g/mol
LogP1.48
Rot. Bonds5

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 7126326) has the molecular formula C18H22FNO5S and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID7126326
Molecular FormulaC18H22FNO5S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FNO5S/c19-15-6-2-1-5-14(15)18(8-3-4-9-18)17(22)25-11-16(21)20-13-7-10-26(23,24)12-13/h1-2,5-6,13H,3-4,7-12H2,(H,20,21)/t13-/m0/s1
InChIKeyDZOHGZKXOFDLFD-ZDUSSCGKSA-N
XLogP1.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 7126326) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2F)CCCC1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is DZOHGZKXOFDLFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FNO5S/c19-15-6-2-1-5-14(15)18(8-3-4-9-18)17(22)25-11-16(21)20-13-7-10-26(23,24)12-13/h1-2,5-6,13H,3-4,7-12H2,(H,20,21)/t13-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 7126326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).