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

C14H17F2NO2S — CID 79588132

IUPAC1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC1CCSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO2S/c15-10-3-4-12(11(16)8-10)20-7-5-9-2-1-6-14(9,17)13(18)19/h3-4,8-9H,1-2,5-7,17H2,(H,18,19)
InChIKeyZVOGJSVFMSRAIX-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.03
Rot. Bonds5

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

1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid (PubChem CID 79588132) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
PubChem CID79588132
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC1CCSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO2S/c15-10-3-4-12(11(16)8-10)20-7-5-9-2-1-6-14(9,17)13(18)19/h3-4,8-9H,1-2,5-7,17H2,(H,18,19)
InChIKeyZVOGJSVFMSRAIX-UHFFFAOYSA-N
XLogP3.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentan-1-ol
CID 79587574
2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79587585
1-amino-2-[2-(3-bromophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79583326
1-amino-2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79582690
1-amino-2-(2-methylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588183
2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane
CID 66475176
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
1-amino-2-(2-tert-butylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588358
1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 107771724
2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764152
methyl 1-amino-2-[2-(3,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79587544
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid (CID 79588132) is 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid is NC1(C(=O)O)CCCC1CCSc1ccc(F)cc1F.
What is the InChIKey of 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZVOGJSVFMSRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-10-3-4-12(11(16)8-10)20-7-5-9-2-1-6-14(9,17)13(18)19/h3-4,8-9H,1-2,5-7,17H2,(H,18,19).
What are the key properties of 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid?
1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79588132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).