1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid

C14H15F2NO3S — CID 43169416

IUPAC1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CSc1ccc(F)c(F)c1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H15F2NO3S/c15-10-4-3-9(7-11(10)16)21-8-12(18)17-14(13(19)20)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyQKUDXCAHAXCAIO-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.57
Rot. Bonds5

About 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid

1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 43169416) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID43169416
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CSc1ccc(F)c(F)c1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H15F2NO3S/c15-10-4-3-9(7-11(10)16)21-8-12(18)17-14(13(19)20)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyQKUDXCAHAXCAIO-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid (CID 43169416) is 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid is O=C(CSc1ccc(F)c(F)c1)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is QKUDXCAHAXCAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c15-10-4-3-9(7-11(10)16)21-8-12(18)17-14(13(19)20)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid?
1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 315.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43169416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).