2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid

C14H17ClFNO2S — CID 167862488

IUPAC2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid
SMILESCSCC1CCN(C(C(=O)O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H17ClFNO2S/c1-20-8-9-4-5-17(7-9)13(14(18)19)11-3-2-10(16)6-12(11)15/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyHEAHCJJHPPRKHU-UHFFFAOYSA-N
MW317.81 g/mol
LogP3.29
Rot. Bonds5

About 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid

2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid (PubChem CID 167862488) has the molecular formula C14H17ClFNO2S and a molecular weight of 317.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid
PubChem CID167862488
Molecular FormulaC14H17ClFNO2S
Molecular Weight317.81 g/mol
Exact Mass317.07
IUPAC Name2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid
SMILESCSCC1CCN(C(C(=O)O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H17ClFNO2S/c1-20-8-9-4-5-17(7-9)13(14(18)19)11-3-2-10(16)6-12(11)15/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyHEAHCJJHPPRKHU-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606465
2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid
CID 166325156
2-(2-chloro-4-fluorophenyl)-2-(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)acetic acid
CID 155956076
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
2-(2-chloro-4-fluorophenyl)-2-[3-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]acetic acid
CID 155956088
2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid
CID 155958514
2-[4-(cyclopropylmethoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)acetic acid
CID 138045825
2-(4-fluoro-2-methoxyphenyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
CID 72940551
2-(2,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)acetic acid
CID 84747087
1-[1-(2-chloro-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056523
(2R)-2-(2,4-dichlorophenyl)-2-piperidin-1-ylacetic acid
CID 93297834
2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
CID 72934013

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid (CID 167862488) is 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid is CSCC1CCN(C(C(=O)O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is HEAHCJJHPPRKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2S/c1-20-8-9-4-5-17(7-9)13(14(18)19)11-3-2-10(16)6-12(11)15/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid?
2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 317.81 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-2-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 167862488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).