(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid

C19H22N2O3 — CID 120952970

IUPAC(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C19H22N2O3/c1-11(2)17-8-14(13-6-4-5-7-16(13)20-17)18(22)21-9-12(3)15(10-21)19(23)24/h4-8,11-12,15H,9-10H2,1-3H3,(H,23,24)/t12-,15-/m1/s1
InChIKeyNBUIBHOQVMTXFL-IUODEOHRSA-N
MW326.40 g/mol
LogP3.15
Rot. Bonds3

About (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952970) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952970
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C19H22N2O3/c1-11(2)17-8-14(13-6-4-5-7-16(13)20-17)18(22)21-9-12(3)15(10-21)19(23)24/h4-8,11-12,15H,9-10H2,1-3H3,(H,23,24)/t12-,15-/m1/s1
InChIKeyNBUIBHOQVMTXFL-IUODEOHRSA-N
XLogP3.15
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952992
(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112103
1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355193
1-(2-propan-2-ylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 154737644
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 120747193
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119413204
(2-propan-2-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737251
[4-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 119520643
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119493389
(3,4-dimethylpyrrolidin-1-yl)-[2-(methylamino)quinolin-4-yl]methanone
CID 79179423
[4-(3-methylphenyl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26692426
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952970) is (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)c1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c2ccccc2n1.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NBUIBHOQVMTXFL-IUODEOHRSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11(2)17-8-14(13-6-4-5-7-16(13)20-17)18(22)21-9-12(3)15(10-21)19(23)24/h4-8,11-12,15H,9-10H2,1-3H3,(H,23,24)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).