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

C19H25N3O4 — CID 70778854

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(CCCn3ccnc3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H25N3O4/c1-25-17-6-3-5-14(18(17)26-2)15-11-22(12-16(15)19(23)24)9-4-8-21-10-7-20-13-21/h3,5-7,10,13,15-16H,4,8-9,11-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyZKJBRWGMYYYNFC-JKSUJKDBSA-N
MW359.43 g/mol
LogP2.09
Rot. Bonds8

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

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid (PubChem CID 70778854) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid
PubChem CID70778854
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(CCCn3ccnc3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H25N3O4/c1-25-17-6-3-5-14(18(17)26-2)15-11-22(12-16(15)19(23)24)9-4-8-21-10-7-20-13-21/h3,5-7,10,13,15-16H,4,8-9,11-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyZKJBRWGMYYYNFC-JKSUJKDBSA-N
XLogP2.09
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid (CID 70778854) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(CCCn3ccnc3)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZKJBRWGMYYYNFC-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-25-17-6-3-5-14(18(17)26-2)15-11-22(12-16(15)19(23)24)9-4-8-21-10-7-20-13-21/h3,5-7,10,13,15-16H,4,8-9,11-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70778854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).