ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C14H16N2O2 — CID 667484

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IUPACethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKeyNPUKDXXFDDZOKR-LLVKDONJSA-N
MW244.29 g/mol
LogP2.67
Rot. Bonds4

About ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 667484) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID667484
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKeyNPUKDXXFDDZOKR-LLVKDONJSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethnor
CID 36339
1H-Imidazole-5-carboxylic acid, 1-((1S)-1-phenylethyl)-, ethyl ester
CID 6338045
Methyl 3-(1-phenylethyl)imidazole-4-carboxylate;hydrochloride
CID 118264
Metomidate
CID 21474
Methyl 1-(phenylmethyl)-1H-imidazole-5-carboxylate
CID 96879
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
CID 65591
Ethyl 5-Amino-1-benzyl-1H-imidazole-4-carboxylate
CID 2815691
Iodometomidate i-123, R-
CID 11660398
Abp-700
CID 71481187
5-Methyl-1-(phenylmethyl)imidazole-2-carboxylic acid
CID 84015978
Ethyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 860187
1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, 1-methylethyl ester
CID 12408743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 667484) is ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is NPUKDXXFDDZOKR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 667484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).