2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

C15H19F2NO2S — CID 79587585

IUPAC2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSc1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO2S/c1-18-15(14(19)20)7-2-3-10(15)6-8-21-13-9-11(16)4-5-12(13)17/h4-5,9-10,18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyBMPYKAQCPIDWHR-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.29
Rot. Bonds6

About 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79587585) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79587585
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Name2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSc1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO2S/c1-18-15(14(19)20)7-2-3-10(15)6-8-21-13-9-11(16)4-5-12(13)17/h4-5,9-10,18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyBMPYKAQCPIDWHR-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentane-1-carboxylic acid
CID 79588132
1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79588230
1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79582619
[2-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(methylamino)cyclopentyl]methanol
CID 79581103
2-(2-methoxyethyl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79581865
2-[2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79556132
1-(aminomethyl)-2-[2-(2,4-difluorophenyl)sulfanylethyl]cyclopentan-1-ol
CID 79587574
2-[2-(4-bromophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79587982
2-[2-(4,4-dimethylpiperidin-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79564307
methyl 2-[2-(3-bromophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79555805
2-[2-(4-chlorophenyl)sulfanylethyl]-1-(ethylamino)cyclopentane-1-carboxamide
CID 79588248
2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79587310

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79587585) is 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCCC1CCSc1cc(F)ccc1F.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is BMPYKAQCPIDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c1-18-15(14(19)20)7-2-3-10(15)6-8-21-13-9-11(16)4-5-12(13)17/h4-5,9-10,18H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 315.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79587585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).