(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C21H21NO4 — CID 70720231

IUPAC(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccc4occc4c3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C21H21NO4/c1-25-17-4-2-3-15(10-17)18-12-22(13-19(18)21(23)24)11-14-5-6-20-16(9-14)7-8-26-20/h2-10,18-19H,11-13H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyRVAHSYDQWRWMOK-RBUKOAKNSA-N
MW351.40 g/mol
LogP3.74
Rot. Bonds5

About (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70720231) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70720231
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccc4occc4c3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C21H21NO4/c1-25-17-4-2-3-15(10-17)18-12-22(13-19(18)21(23)24)11-14-5-6-20-16(9-14)7-8-26-20/h2-10,18-19H,11-13H2,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyRVAHSYDQWRWMOK-RBUKOAKNSA-N
XLogP3.74
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(3R,4R)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 164639696
(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782718
(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70786136
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53405946
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 70757081

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70720231) is (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(Cc3ccc4occc4c3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RVAHSYDQWRWMOK-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-17-4-2-3-15(10-17)18-12-22(13-19(18)21(23)24)11-14-5-6-20-16(9-14)7-8-26-20/h2-10,18-19H,11-13H2,1H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70720231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).