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

C17H18N2O3 — CID 120952992

IUPAC(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C17H18N2O3/c1-10-8-19(9-14(10)17(21)22)16(20)13-7-11(2)18-15-6-4-3-5-12(13)15/h3-7,10,14H,8-9H2,1-2H3,(H,21,22)/t10-,14-/m1/s1
InChIKeyZPSPAYRQXGFELA-QMTHXVAHSA-N
MW298.34 g/mol
LogP2.34
Rot. Bonds2

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

(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952992) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952992
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c2ccccc2n1
InChIInChI=1S/C17H18N2O3/c1-10-8-19(9-14(10)17(21)22)16(20)13-7-11(2)18-15-6-4-3-5-12(13)15/h3-7,10,14H,8-9H2,1-2H3,(H,21,22)/t10-,14-/m1/s1
InChIKeyZPSPAYRQXGFELA-QMTHXVAHSA-N
XLogP2.34
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952970
(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112103
(3-hydroxyazetidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 63105082
(4-amino-3-methylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119592520
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090
4-methyl-1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 63721046
[3-(2,6-dimethylphenoxy)azetidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 70712754
(3,4-dimethylpyrrolidin-1-yl)-[2-(methylamino)quinolin-4-yl]methanone
CID 79179423
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
[(3R)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119412550
[(3S)-3-aminopyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119934500

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952992) is (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c2ccccc2n1.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZPSPAYRQXGFELA-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-8-19(9-14(10)17(21)22)16(20)13-7-11(2)18-15-6-4-3-5-12(13)15/h3-7,10,14H,8-9H2,1-2H3,(H,21,22)/t10-,14-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.34, 2 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-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).