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

C12H15NO2 — CID 124509776

IUPAC(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@@H]2CCN[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-8-3-2-4-9(7-8)10-5-6-13-11(10)12(14)15/h2-4,7,10-11,13H,5-6H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyRWHQLPIVMHQXDY-QWRGUYRKSA-N
MW205.26 g/mol
LogP1.53
Rot. Bonds2

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

(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 124509776) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID124509776
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@@H]2CCN[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-8-3-2-4-9(7-8)10-5-6-13-11(10)12(14)15/h2-4,7,10-11,13H,5-6H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyRWHQLPIVMHQXDY-QWRGUYRKSA-N
XLogP1.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-(3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 97001038
(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67353931
(2R,3R)-3-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 131632798
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
3-(3-carboxyphenyl)piperidine-2-carboxylic acid
CID 165483280
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
3-(3,5-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 106534590
4-(3-methylphenyl)-3-phenylpiperidine
CID 79312119
2-methyl-1-[(2S,3S)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59969688
2-methyl-1-[(2S,3R)-3-phenylpyrrolidin-2-yl]propan-1-one
CID 59054861
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 91199321
(2S)-3-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 70380425

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid (CID 124509776) is (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1cccc([C@@H]2CCN[C@@H]2C(=O)O)c1.
What is the InChIKey of (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RWHQLPIVMHQXDY-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-3-2-4-9(7-8)10-5-6-13-11(10)12(14)15/h2-4,7,10-11,13H,5-6H2,1H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124509776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).