(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid

C12H14ClNO2 — CID 129494174

IUPAC(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CNC[C@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c1-7-2-3-8(11(13)4-7)9-5-14-6-10(9)12(15)16/h2-4,9-10,14H,5-6H2,1H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyXREWDLFCKDAIMP-NXEZZACHSA-N
MW239.70 g/mol
LogP2.04
Rot. Bonds2

About (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 129494174) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID129494174
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CNC[C@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c1-7-2-3-8(11(13)4-7)9-5-14-6-10(9)12(15)16/h2-4,9-10,14H,5-6H2,1H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyXREWDLFCKDAIMP-NXEZZACHSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
CID 129494072
(3R,4S)-4-(2,3-dichlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972019
[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 129493656
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine
CID 129492900
(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972027
(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762108
4-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162621
4-(2-chlorophenyl)piperidine-3-carboxylic acid
CID 82388184
(3S,4R)-4-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129369635
(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 56972004
4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 63938447

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 129494174) is (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc([C@H]2CNC[C@H]2C(=O)O)c(Cl)c1.
What is the InChIKey of (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XREWDLFCKDAIMP-NXEZZACHSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7-2-3-8(11(13)4-7)9-5-14-6-10(9)12(15)16/h2-4,9-10,14H,5-6H2,1H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129494174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).