(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid

C12H15NO2 — CID 134397150

IUPAC(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(c2ccccc2)C1
InChIInChI=1S/C12H15NO2/c1-9-7-11(12(14)15)13(8-9)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyFXZICKXVYBHSOF-KOLCDFICSA-N
MW205.26 g/mol
LogP1.99
Rot. Bonds2

About (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid

(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid (PubChem CID 134397150) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid
PubChem CID134397150
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@@H](C(=O)O)N(c2ccccc2)C1
InChIInChI=1S/C12H15NO2/c1-9-7-11(12(14)15)13(8-9)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyFXZICKXVYBHSOF-KOLCDFICSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylpiperidine-2,4-dicarboxylic acid
CID 174902187
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
1-phenylaziridine-2-carboxamide
CID 45084640
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201
4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid
CID 20618842
4-methoxy-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxylic acid
CID 43453291
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
2-[(2S,4S)-4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218607

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid (CID 134397150) is (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid is C[C@@H]1C[C@@H](C(=O)O)N(c2ccccc2)C1.
What is the InChIKey of (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is FXZICKXVYBHSOF-KOLCDFICSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-7-11(12(14)15)13(8-9)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-1-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134397150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).