(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

C17H21N3O4 — CID 70743572

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ncc[nH]3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C17H21N3O4/c1-23-14-5-3-4-11(16(14)24-2)12-8-20(9-13(12)17(21)22)10-15-18-6-7-19-15/h3-7,12-13H,8-10H2,1-2H3,(H,18,19)(H,21,22)/t12-,13+/m0/s1
InChIKeyDFWKHVKMRBYOQB-QWHCGFSZSA-N
MW331.37 g/mol
LogP1.73
Rot. Bonds6

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 70743572) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID70743572
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ncc[nH]3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C17H21N3O4/c1-23-14-5-3-4-11(16(14)24-2)12-8-20(9-13(12)17(21)22)10-15-18-6-7-19-15/h3-7,12-13H,8-10H2,1-2H3,(H,18,19)(H,21,22)/t12-,13+/m0/s1
InChIKeyDFWKHVKMRBYOQB-QWHCGFSZSA-N
XLogP1.73
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid (CID 70743572) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(Cc3ncc[nH]3)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DFWKHVKMRBYOQB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-23-14-5-3-4-11(16(14)24-2)12-8-20(9-13(12)17(21)22)10-15-18-6-7-19-15/h3-7,12-13H,8-10H2,1-2H3,(H,18,19)(H,21,22)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70743572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).