benzyl 3-imidazol-1-ylpropanoate

C13H14N2O2 — CID 4800438

IUPACbenzyl 3-imidazol-1-ylpropanoate
SMILESO=C(CCn1ccnc1)OCc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-13(6-8-15-9-7-14-11-15)17-10-12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2
InChIKeyWJAXPBMVGNQJLY-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.02
Rot. Bonds5

About benzyl 3-imidazol-1-ylpropanoate

benzyl 3-imidazol-1-ylpropanoate (PubChem CID 4800438) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is benzyl 3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namebenzyl 3-imidazol-1-ylpropanoate
PubChem CID4800438
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namebenzyl 3-imidazol-1-ylpropanoate
SMILESO=C(CCn1ccnc1)OCc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-13(6-8-15-9-7-14-11-15)17-10-12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2
InChIKeyWJAXPBMVGNQJLY-UHFFFAOYSA-N
XLogP2.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
imidazol-1-ylmethyl 3-phenylpropanoate
CID 14596119
ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
CID 115536670
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
dibenzyl 4-oxoheptanedioate
CID 14639376
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
1-(8-phenyloctyl)imidazole
CID 102394184
1-imidazol-1-yl-4-phenylbutan-2-one
CID 12816466
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-imidazol-1-ylpropanamide
CID 102673648
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343

Frequently Asked Questions

What is the IUPAC name of benzyl 3-imidazol-1-ylpropanoate?
The IUPAC name of benzyl 3-imidazol-1-ylpropanoate (CID 4800438) is benzyl 3-imidazol-1-ylpropanoate.
What is the SMILES notation for benzyl 3-imidazol-1-ylpropanoate?
The canonical SMILES for benzyl 3-imidazol-1-ylpropanoate is O=C(CCn1ccnc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-imidazol-1-ylpropanoate?
The InChIKey is WJAXPBMVGNQJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(6-8-15-9-7-14-11-15)17-10-12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2.
What are the key properties of benzyl 3-imidazol-1-ylpropanoate?
benzyl 3-imidazol-1-ylpropanoate has a molecular weight of 230.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-imidazol-1-ylpropanoate is sourced from PubChem (CID 4800438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).