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

C15H20N2O4 — CID 122112128

IUPAC(3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C15H20N2O4/c1-8(2)12-4-10(5-13(18)16-12)14(19)17-6-9(3)11(7-17)15(20)21/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18)(H,20,21)/t9-,11-/m1/s1
InChIKeyRUTZIMPEDLGRAS-MWLCHTKSSA-N
MW292.34 g/mol
LogP1.29
Rot. Bonds3

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

(3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 122112128) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID122112128
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C15H20N2O4/c1-8(2)12-4-10(5-13(18)16-12)14(19)17-6-9(3)11(7-17)15(20)21/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18)(H,20,21)/t9-,11-/m1/s1
InChIKeyRUTZIMPEDLGRAS-MWLCHTKSSA-N
XLogP1.29
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963638
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
4-methyl-1-(5-methylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 114819005
1-(3-chloro-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81322982
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
7-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 167823776
4-methyl-1-(pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 102921512
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952970
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722049
5-[2-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-2-azabicyclo[2.1.1]hexan-5-yl]-1,3-oxazole-4-carboxamide
CID 146114921
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952489

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 122112128) is (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)c1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RUTZIMPEDLGRAS-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-8(2)12-4-10(5-13(18)16-12)14(19)17-6-9(3)11(7-17)15(20)21/h4-5,8-9,11H,6-7H2,1-3H3,(H,16,18)(H,20,21)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).