1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid

C14H23N3O2 — CID 18446313

IUPAC1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC(C(=O)O)N(Cc2ncc[nH]2)C1
InChIInChI=1S/C14H23N3O2/c1-2-3-4-5-11-8-12(14(18)19)17(9-11)10-13-15-6-7-16-13/h6-7,11-12H,2-5,8-10H2,1H3,(H,15,16)(H,18,19)
InChIKeyLMYKEXDWFJPOPP-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.27
Rot. Bonds7

About 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid

1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid (PubChem CID 18446313) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid
PubChem CID18446313
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC(C(=O)O)N(Cc2ncc[nH]2)C1
InChIInChI=1S/C14H23N3O2/c1-2-3-4-5-11-8-12(14(18)19)17(9-11)10-13-15-6-7-16-13/h6-7,11-12H,2-5,8-10H2,1H3,(H,15,16)(H,18,19)
InChIKeyLMYKEXDWFJPOPP-UHFFFAOYSA-N
XLogP2.27
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 5329294
2-Acetyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72885967
(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
CID 24916746
(2S)-2-[12-(1H-imidazol-2-yl)dodecanoylamino]-4-methylpentanoic acid
CID 90994611
(2S,4R)-4-(dimethylamino)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 50974226
(1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)cyclopentane-1-carboxylic acid
CID 9927710
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid;dihydrochloride
CID 11211209
4-(3-Imidazol-1-ylpropyl)piperidine-2-carboxylic acid
CID 18446350
1-[2-(acetamidomethyl)butyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 22606527
(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 23384450
(2R)-1-(1H-imidazol-2-yl)-3-propanoylpyrrolidine-2-carboxylic acid
CID 53786112
2-(1H-imidazol-2-yl)octanoic acid
CID 53910401

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid (CID 18446313) is 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid is CCCCCC1CC(C(=O)O)N(Cc2ncc[nH]2)C1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid?
The InChIKey is LMYKEXDWFJPOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-2-3-4-5-11-8-12(14(18)19)17(9-11)10-13-15-6-7-16-13/h6-7,11-12H,2-5,8-10H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid?
1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-4-pentylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18446313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).