3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H17N3O4 — CID 68665371

IUPAC3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H17N3O4/c17-12(15-4-3-7-5-14-6-16-7)10-8-1-2-9(20-8)11(10)13(18)19/h5-6,8-11H,1-4H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyIHNXIELTPCFRII-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.05
Rot. Bonds5

About 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 68665371) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID68665371
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H17N3O4/c17-12(15-4-3-7-5-14-6-16-7)10-8-1-2-9(20-8)11(10)13(18)19/h5-6,8-11H,1-4H2,(H,14,16)(H,15,17)(H,18,19)
InChIKeyIHNXIELTPCFRII-UHFFFAOYSA-N
XLogP-0.05
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
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]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 65232024
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 15296546
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-2-carboxamide
CID 65232472
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-3-carboxamide
CID 65232091
1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 65231437
N-[2-(1H-imidazol-5-yl)ethyl]-5-methyloxolane-3-carboxamide
CID 114826330
4-[[2-(1H-imidazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529492
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
(2R)-1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 65231667

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 68665371) is 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IHNXIELTPCFRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-12(15-4-3-7-5-14-6-16-7)10-8-1-2-9(20-8)11(10)13(18)19/h5-6,8-11H,1-4H2,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 68665371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).