1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid

C14H21N3O3 — CID 63030589

IUPAC1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(CC(=O)N1CCC(C(=O)O)C1)n1ccnc1
InChIInChI=1S/C14H21N3O3/c1-2-3-12(17-7-5-15-10-17)8-13(18)16-6-4-11(9-16)14(19)20/h5,7,10-12H,2-4,6,8-9H2,1H3,(H,19,20)
InChIKeyMWPYUHIKEVROQN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds6

About 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid

1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63030589) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid
PubChem CID63030589
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(CC(=O)N1CCC(C(=O)O)C1)n1ccnc1
InChIInChI=1S/C14H21N3O3/c1-2-3-12(17-7-5-15-10-17)8-13(18)16-6-4-11(9-16)14(19)20/h5,7,10-12H,2-4,6,8-9H2,1H3,(H,19,20)
InChIKeyMWPYUHIKEVROQN-UHFFFAOYSA-N
XLogP1.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3-imidazol-1-ylhexan-1-one
CID 62916232
4-(3-imidazol-1-ylhexanoyl)-3-methylpiperazin-2-one
CID 63374326
N-[(2-hydroxycyclohexyl)methyl]-3-imidazol-1-ylhexanamide
CID 64929103
N-cyclobutyl-N-(2-hydroxyethyl)-3-imidazol-1-ylhexanamide
CID 102867395
1-hexan-3-ylimidazole
CID 54145075
(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid
CID 107144043
1-[(2R)-2-aminopentanoyl]pyrrolidine-3-carboxylic acid
CID 103848580
3-imidazol-1-yl-N-(1H-pyrazol-5-yl)hexanamide
CID 61393971
3-imidazol-1-yl-N-(1H-imidazol-2-yl)hexanamide
CID 63563692
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63006196
3-imidazol-1-yl-N-(2-methylpropoxy)hexanamide
CID 115410108
1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119355311

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid (CID 63030589) is 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid is CCCC(CC(=O)N1CCC(C(=O)O)C1)n1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MWPYUHIKEVROQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-3-12(17-7-5-15-10-17)8-13(18)16-6-4-11(9-16)14(19)20/h5,7,10-12H,2-4,6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid?
1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylhexanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).