(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid

C13H15NO4 — CID 170165254

IUPAC(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccccc1[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C13H15NO4/c1-8-4-2-3-5-10(8)9-6-11(12(15)16)14(7-9)13(17)18/h2-5,9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/t9-,11-/m0/s1
InChIKeyCPNQBNPCSMXEMP-ONGXEEELSA-N
MW249.27 g/mol
LogP1.92
Rot. Bonds2

About (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 170165254) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
PubChem CID170165254
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
SMILESCc1ccccc1[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C13H15NO4/c1-8-4-2-3-5-10(8)9-6-11(12(15)16)14(7-9)13(17)18/h2-5,9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/t9-,11-/m0/s1
InChIKeyCPNQBNPCSMXEMP-ONGXEEELSA-N
XLogP1.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-pyridin-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 151065309
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
3-(2-methylphenyl)cyclopentane-1-carboxylic acid
CID 82282775
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
(2R)-2-amino-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124595969
2-amino-2-methyl-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124693628
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88747419
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124829667
(2R,4R)-4-hydroxy-1-[3-(2-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 79000720
trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 129467421

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid (CID 170165254) is (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid is Cc1ccccc1[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is CPNQBNPCSMXEMP-ONGXEEELSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-4-2-3-5-10(8)9-6-11(12(15)16)14(7-9)13(17)18/h2-5,9,11H,6-7H2,1H3,(H,15,16)(H,17,18)/t9-,11-/m0/s1.
What are the key properties of (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 170165254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).