(3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

C21H24N2O4 — CID 133121572

IUPAC(3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCn1c(C)cc(C)c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C21H24N2O4/c1-4-23-14(3)10-13(2)18(20(23)25)19(24)22-11-16(17(12-22)21(26)27)15-8-6-5-7-9-15/h5-10,16-17H,4,11-12H2,1-3H3,(H,26,27)/t16-,17+/m1/s1
InChIKeySZHAMLTWGRSMIE-SJORKVTESA-N
MW368.43 g/mol
LogP2.43
Rot. Bonds4

About (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 133121572) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID133121572
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCn1c(C)cc(C)c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C21H24N2O4/c1-4-23-14(3)10-13(2)18(20(23)25)19(24)22-11-16(17(12-22)21(26)27)15-8-6-5-7-9-15/h5-10,16-17H,4,11-12H2,1-3H3,(H,26,27)/t16-,17+/m1/s1
InChIKeySZHAMLTWGRSMIE-SJORKVTESA-N
XLogP2.43
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
1-ethyl-3-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethylpyridin-2-one
CID 135109417
(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 138039159
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
1-benzyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
CID 23855308
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70715356
(3R,4S)-1-(3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133118104
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 133121572) is (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is CCn1c(C)cc(C)c(C(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)c1=O.
What is the InChIKey of (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is SZHAMLTWGRSMIE-SJORKVTESA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-23-14(3)10-13(2)18(20(23)25)19(24)22-11-16(17(12-22)21(26)27)15-8-6-5-7-9-15/h5-10,16-17H,4,11-12H2,1-3H3,(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133121572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).