(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid

C22H22N2O3 — CID 70742169

IUPAC(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2cccc3cccnc23)C[C@H]1C(=O)O
InChIInChI=1S/C22H22N2O3/c1-27-20-10-3-2-9-17(20)18-13-24(14-19(18)22(25)26)12-16-7-4-6-15-8-5-11-23-21(15)16/h2-11,18-19H,12-14H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyPYQAGSVCDVCUBO-RBUKOAKNSA-N
MW362.43 g/mol
LogP3.54
Rot. Bonds5

About (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 70742169) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID70742169
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2cccc3cccnc23)C[C@H]1C(=O)O
InChIInChI=1S/C22H22N2O3/c1-27-20-10-3-2-9-17(20)18-13-24(14-19(18)22(25)26)12-16-7-4-6-15-8-5-11-23-21(15)16/h2-11,18-19H,12-14H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyPYQAGSVCDVCUBO-RBUKOAKNSA-N
XLogP3.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 164634905
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133134373
(3S,4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70716953
(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736731
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031197
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid (CID 70742169) is (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(Cc2cccc3cccnc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PYQAGSVCDVCUBO-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-27-20-10-3-2-9-17(20)18-13-24(14-19(18)22(25)26)12-16-7-4-6-15-8-5-11-23-21(15)16/h2-11,18-19H,12-14H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.54, 5 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-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70742169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).