1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid

C15H18FNO3S — CID 43351108

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CCSc1ccc(F)cc1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C15H18FNO3S/c16-11-3-5-12(6-4-11)21-10-7-13(18)17-15(14(19)20)8-1-2-9-15/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20)
InChIKeyMMSHWPGBAMAUPK-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid

1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 43351108) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
PubChem CID43351108
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(CCSc1ccc(F)cc1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C15H18FNO3S/c16-11-3-5-12(6-4-11)21-10-7-13(18)17-15(14(19)20)8-1-2-9-15/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20)
InChIKeyMMSHWPGBAMAUPK-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
CID 65452594
1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
CID 65453250
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 43351141
3-(4-fluorophenyl)sulfanyl-N-(1-phenylcyclobutyl)propanamide
CID 55462573
1-[4-(4-fluorophenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164148
1-[[2-(4-fluorophenoxy)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538968
3-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62520950
3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764858
N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide
CID 23795605
3-(4-fluorophenyl)sulfanyl-N'-phenylpropanehydrazide
CID 102604414
1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81157954
1-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120666403

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid (CID 43351108) is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid is O=C(CCSc1ccc(F)cc1)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is MMSHWPGBAMAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-11-3-5-12(6-4-11)21-10-7-13(18)17-15(14(19)20)8-1-2-9-15/h3-6H,1-2,7-10H2,(H,17,18)(H,19,20).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid?
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43351108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).