(3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

C17H27N3O2 — CID 136589038

IUPAC(3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCn1ccnc1CN1C[C@H](C(=O)O)[C@@H](C2CCCCC2)C1
InChIInChI=1S/C17H27N3O2/c1-2-20-9-8-18-16(20)12-19-10-14(15(11-19)17(21)22)13-6-4-3-5-7-13/h8-9,13-15H,2-7,10-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyOPRYTILRYBFDOY-CABCVRRESA-N
MW305.42 g/mol
LogP2.62
Rot. Bonds5

About (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 136589038) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID136589038
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCn1ccnc1CN1C[C@H](C(=O)O)[C@@H](C2CCCCC2)C1
InChIInChI=1S/C17H27N3O2/c1-2-20-9-8-18-16(20)12-19-10-14(15(11-19)17(21)22)13-6-4-3-5-7-13/h8-9,13-15H,2-7,10-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyOPRYTILRYBFDOY-CABCVRRESA-N
XLogP2.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
1-(6-Imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid;hydrochloride
CID 12870429
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yl-8-methylnonanoic acid;hydrochloride
CID 12870496
8-Imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
12-(1-Methylimidazol-2-yl)dodecanoic acid
CID 454102
8-Imidazol-1-yl-2-methyl-octanoic acid; hydrochloride
CID 12870426
1-(6-Imidazol-1-yl-hexyl)-cyclohexanecarboxylic acid; hydrochloride
CID 12870428
8-Imidazol-1-yl-2,2-dimethyl-octanoic acid; hydrochloride
CID 12870454
8-Imidazol-1-yl-8-methyl-nonanoic acid; hydrochloride
CID 12870495
8-Imidazol-1-yl-4,4-dimethyl-octanoic acid; hydrochloride
CID 12870497
7-(2-Methylimidazol-1-yl)heptanoic acid
CID 12870527

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 136589038) is (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is CCn1ccnc1CN1C[C@H](C(=O)O)[C@@H](C2CCCCC2)C1.
What is the InChIKey of (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OPRYTILRYBFDOY-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3O2/c1-2-20-9-8-18-16(20)12-19-10-14(15(11-19)17(21)22)13-6-4-3-5-7-13/h8-9,13-15H,2-7,10-12H2,1H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclohexyl-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136589038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).