(3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

C21H24N2O4 — CID 164636577

IUPAC(3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C(=O)c2ccc(C(C)C)[nH]c2=O)C[C@@H]1C(=O)O
InChIInChI=1S/C21H24N2O4/c1-12(2)18-9-8-15(19(24)22-18)20(25)23-10-16(17(11-23)21(26)27)14-7-5-4-6-13(14)3/h4-9,12,16-17H,10-11H2,1-3H3,(H,22,24)(H,26,27)/t16-,17+/m1/s1
InChIKeyXPEULYGPNSEHSU-SJORKVTESA-N
MW368.43 g/mol
LogP2.75
Rot. Bonds4

About (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 164636577) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID164636577
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C(=O)c2ccc(C(C)C)[nH]c2=O)C[C@@H]1C(=O)O
InChIInChI=1S/C21H24N2O4/c1-12(2)18-9-8-15(19(24)22-18)20(25)23-10-16(17(11-23)21(26)27)14-7-5-4-6-13(14)3/h4-9,12,16-17H,10-11H2,1-3H3,(H,22,24)(H,26,27)/t16-,17+/m1/s1
InChIKeyXPEULYGPNSEHSU-SJORKVTESA-N
XLogP2.75
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 164636577) is (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@H]1CN(C(=O)c2ccc(C(C)C)[nH]c2=O)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XPEULYGPNSEHSU-SJORKVTESA-N. The full InChI is InChI=1S/C21H24N2O4/c1-12(2)18-9-8-15(19(24)22-18)20(25)23-10-16(17(11-23)21(26)27)14-7-5-4-6-13(14)3/h4-9,12,16-17H,10-11H2,1-3H3,(H,22,24)(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-methylphenyl)-1-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164636577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).