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

C18H20N2O3 — CID 119355193

IUPAC1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCC(C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C18H20N2O3/c1-11(2)16-9-14(13-5-3-4-6-15(13)19-16)17(21)20-8-7-12(10-20)18(22)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyKWKUVTWCXAJUET-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.90
Rot. Bonds3

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

1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119355193) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119355193
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCC(C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C18H20N2O3/c1-11(2)16-9-14(13-5-3-4-6-15(13)19-16)17(21)20-8-7-12(10-20)18(22)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyKWKUVTWCXAJUET-UHFFFAOYSA-N
XLogP2.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-ylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 154737644
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119413204
[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
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952970
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090
(2-propan-2-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737251
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 120747193
[4-(3-aminopropoxy)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 119664455
1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 133108166
[4-(3-methylphenyl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26692426
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 55969204

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 119355193) is 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)c1cc(C(=O)N2CCC(C(=O)O)C2)c2ccccc2n1.
What is the InChIKey of 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KWKUVTWCXAJUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11(2)16-9-14(13-5-3-4-6-15(13)19-16)17(21)20-8-7-12(10-20)18(22)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23).
What are the key properties of 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).