3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H17N3O3 — CID 65232024

IUPAC3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H17N3O3/c1-12(2)8(9(12)11(17)18)10(16)14-4-3-7-5-13-6-15-7/h5-6,8-9H,3-4H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyLNGUVSSEXIQNBL-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.43
Rot. Bonds5

About 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 65232024) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID65232024
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H17N3O3/c1-12(2)8(9(12)11(17)18)10(16)14-4-3-7-5-13-6-15-7/h5-6,8-9H,3-4H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyLNGUVSSEXIQNBL-UHFFFAOYSA-N
XLogP0.43
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-imidazol-5-yl)ethylurea
CID 10582986
2,2-dimethyl-3-(2-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835010
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 65232143
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68665371
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 2574
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
3-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835820
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 15296546

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 65232024) is 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LNGUVSSEXIQNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2)8(9(12)11(17)18)10(16)14-4-3-7-5-13-6-15-7/h5-6,8-9H,3-4H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 65232024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).