(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

C21H23N3O2 — CID 166253499

IUPAC(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCn1c(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C21H23N3O2/c1-2-24-19-11-7-6-10-18(19)22-20(24)14-23-12-16(17(13-23)21(25)26)15-8-4-3-5-9-15/h3-11,16-17H,2,12-14H2,1H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyDFIONDIODPDSPI-SJORKVTESA-N
MW349.43 g/mol
LogP3.36
Rot. Bonds5

About (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 166253499) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID166253499
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCCn1c(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C21H23N3O2/c1-2-24-19-11-7-6-10-18(19)22-20(24)14-23-12-16(17(13-23)21(25)26)15-8-4-3-5-9-15/h3-11,16-17H,2,12-14H2,1H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyDFIONDIODPDSPI-SJORKVTESA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
trans-(1R,2R)-2-(1-ethylbenzimidazol-2-yl)cyclopropane-1-carboxylic acid
CID 135377773
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148
2-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]cyclopentane-1-carboxylic acid
CID 15284923
4-[(1-ethylbenzimidazol-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75438563
[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759715
1-[(1-ethylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-4-carboxamide
CID 124830583
1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
CID 91072390
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167885486
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
(3R,4R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
CID 133114880
(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760438

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 166253499) is (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is CCn1c(CN2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)nc2ccccc21.
What is the InChIKey of (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is DFIONDIODPDSPI-SJORKVTESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-24-19-11-7-6-10-18(19)22-20(24)14-23-12-16(17(13-23)21(25)26)15-8-4-3-5-9-15/h3-11,16-17H,2,12-14H2,1H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166253499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).