(3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

C17H21N3O3 — CID 70772550

IUPAC(3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2nccn2C)C[C@H]1C(=O)O
InChIInChI=1S/C17H21N3O3/c1-19-8-7-18-16(19)11-20-9-13(14(10-20)17(21)22)12-5-3-4-6-15(12)23-2/h3-8,13-14H,9-11H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyGIZJXJVTGQXUED-UONOGXRCSA-N
MW315.37 g/mol
LogP1.73
Rot. Bonds5

About (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70772550) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70772550
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2nccn2C)C[C@H]1C(=O)O
InChIInChI=1S/C17H21N3O3/c1-19-8-7-18-16(19)11-20-9-13(14(10-20)17(21)22)12-5-3-4-6-15(12)23-2/h3-8,13-14H,9-11H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyGIZJXJVTGQXUED-UONOGXRCSA-N
XLogP1.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70772550) is (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(Cc2nccn2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GIZJXJVTGQXUED-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-8-7-18-16(19)11-20-9-13(14(10-20)17(21)22)12-5-3-4-6-15(12)23-2/h3-8,13-14H,9-11H2,1-2H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70772550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).