(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid

C21H21NO3 — CID 164634427

IUPAC(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CN(Cc3cc4ccccc4o3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H21NO3/c1-14-6-8-15(9-7-14)18-12-22(13-19(18)21(23)24)11-17-10-16-4-2-3-5-20(16)25-17/h2-10,18-19H,11-13H2,1H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyONORBNXKTDRNIS-MOPGFXCFSA-N
MW335.40 g/mol
LogP4.04
Rot. Bonds4

About (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 164634427) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID164634427
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CN(Cc3cc4ccccc4o3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H21NO3/c1-14-6-8-15(9-7-14)18-12-22(13-19(18)21(23)24)11-17-10-16-4-2-3-5-20(16)25-17/h2-10,18-19H,11-13H2,1H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyONORBNXKTDRNIS-MOPGFXCFSA-N
XLogP4.04
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 164634427) is (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc([C@H]2CN(Cc3cc4ccccc4o3)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ONORBNXKTDRNIS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-6-8-15(9-7-14)18-12-22(13-19(18)21(23)24)11-17-10-16-4-2-3-5-20(16)25-17/h2-10,18-19H,11-13H2,1H3,(H,23,24)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164634427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).