(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

C15H21N3O3 — CID 122112300

IUPAC(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Nc1ncccc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-9(2)17-13-11(5-4-6-16-13)14(19)18-7-10(3)12(8-18)15(20)21/h4-6,9-10,12H,7-8H2,1-3H3,(H,16,17)(H,20,21)/t10-,12-/m1/s1
InChIKeyMUFAETQVAZTEDL-ZYHUDNBSSA-N
MW291.35 g/mol
LogP1.69
Rot. Bonds4

About (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 122112300) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID122112300
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Nc1ncccc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-9(2)17-13-11(5-4-6-16-13)14(19)18-7-10(3)12(8-18)15(20)21/h4-6,9-10,12H,7-8H2,1-3H3,(H,16,17)(H,20,21)/t10-,12-/m1/s1
InChIKeyMUFAETQVAZTEDL-ZYHUDNBSSA-N
XLogP1.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(propan-2-ylamino)pyridine-3-carbonyl]piperidine-4-carboxylic acid
CID 119349576
[(4R)-4-methylazepan-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 96502046
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124682502
[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 97306187
[3-(methylsulfanylmethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 71990815
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124688110
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
[2-(propan-2-ylamino)-3-pyridinyl]-(4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)methanone
CID 126808667
(3,5-dimethylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 62166241
[2-(methylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 62172050
(2-hydrazinyl-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 62249185

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 122112300) is (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid is CC(C)Nc1ncccc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MUFAETQVAZTEDL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9(2)17-13-11(5-4-6-16-13)14(19)18-7-10(3)12(8-18)15(20)21/h4-6,9-10,12H,7-8H2,1-3H3,(H,16,17)(H,20,21)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(propan-2-ylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).