(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

C22H20N2O4 — CID 70781374

IUPAC(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C22H20N2O4/c1-28-20-9-5-3-7-16(20)17-12-24(13-18(17)22(26)27)21(25)15-10-14-6-2-4-8-19(14)23-11-15/h2-11,17-18H,12-13H2,1H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyBNFDKDCUYWQVJD-ZWKOTPCHSA-N
MW376.41 g/mol
LogP3.18
Rot. Bonds4

About (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70781374) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70781374
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C22H20N2O4/c1-28-20-9-5-3-7-16(20)17-12-24(13-18(17)22(26)27)21(25)15-10-14-6-2-4-8-19(14)23-11-15/h2-11,17-18H,12-13H2,1H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyBNFDKDCUYWQVJD-ZWKOTPCHSA-N
XLogP3.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747262
(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70771683
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70736197
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42681054
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70784693
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414
(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70769598
[1-benzoyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42829669
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70755018

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 70781374) is (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)c2cnc3ccccc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BNFDKDCUYWQVJD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-28-20-9-5-3-7-16(20)17-12-24(13-18(17)22(26)27)21(25)15-10-14-6-2-4-8-19(14)23-11-15/h2-11,17-18H,12-13H2,1H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70781374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).