(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid

C14H18ClNO2 — CID 94695695

IUPAC(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCc1ccc(Cl)cc1C[C@@H](C(=O)O)N1CCCC1
InChIInChI=1S/C14H18ClNO2/c1-10-4-5-12(15)8-11(10)9-13(14(17)18)16-6-2-3-7-16/h4-5,8,13H,2-3,6-7,9H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyUZVGJJZETYUFEE-ZDUSSCGKSA-N
MW267.76 g/mol
LogP2.74
Rot. Bonds4

About (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid

(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 94695695) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID94695695
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCc1ccc(Cl)cc1C[C@@H](C(=O)O)N1CCCC1
InChIInChI=1S/C14H18ClNO2/c1-10-4-5-12(15)8-11(10)9-13(14(17)18)16-6-2-3-7-16/h4-5,8,13H,2-3,6-7,9H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyUZVGJJZETYUFEE-ZDUSSCGKSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711132
(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711131
(2S)-3-(2,5-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 94693944
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
CID 94687971
3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82134465
2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 83736200
(2R)-2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 97018847
4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
CID 21152996
2-chloro-3-(5-chloro-2-methylphenyl)propanoyl chloride
CID 82054638
(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711129
3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82086532
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 94695695) is (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid is Cc1ccc(Cl)cc1C[C@@H](C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is UZVGJJZETYUFEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-4-5-12(15)8-11(10)9-13(14(17)18)16-6-2-3-7-16/h4-5,8,13H,2-3,6-7,9H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 267.76 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 94695695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).