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

C14H16N2O2 — CID 24828318

IUPACmethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-4-6-12(7-5-10)11(2)16-9-15-8-13(16)14(17)18-3/h4-9,11H,1-3H3/t11-/m1/s1
InChIKeyQCPNAMKDNDLJHH-LLVKDONJSA-N
MW244.29 g/mol
LogP2.59
Rot. Bonds3

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

methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate (PubChem CID 24828318) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
PubChem CID24828318
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-4-6-12(7-5-10)11(2)16-9-15-8-13(16)14(17)18-3/h4-9,11H,1-3H3/t11-/m1/s1
InChIKeyQCPNAMKDNDLJHH-LLVKDONJSA-N
XLogP2.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Etomidate
CID 667484
Ethnor
CID 36339
Metomidate
CID 21474
Methyl 3-(1-phenylethyl)imidazole-4-carboxylate;hydrochloride
CID 118264
1H-Imidazole-5-carboxylic acid, 1-((1S)-1-phenylethyl)-, ethyl ester
CID 6338045
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
CID 65591
Iodometomidate i-123, R-
CID 11660398
Methyl 1-(phenylmethyl)-1H-imidazole-5-carboxylate
CID 96879
Abp-700
CID 71481187
Ethyl 5-Amino-1-benzyl-1H-imidazole-4-carboxylate
CID 2815691
[3H]azietomidate
CID 9971904
5-Imidazolecarboxylic acid, 1-(9-fluorenyl)-, methyl ester
CID 299414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate (CID 24828318) is methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate is COC(=O)c1cncn1[C@H](C)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is QCPNAMKDNDLJHH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-4-6-12(7-5-10)11(2)16-9-15-8-13(16)14(17)18-3/h4-9,11H,1-3H3/t11-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 24828318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).