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

C14H16N2O3 — CID 24828447

IUPACmethyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@H](C)c1ccc(CO)cc1
InChIInChI=1S/C14H16N2O3/c1-10(12-5-3-11(8-17)4-6-12)16-9-15-7-13(16)14(18)19-2/h3-7,9-10,17H,8H2,1-2H3/t10-/m1/s1
InChIKeyRBKSFXHBNDTCHB-SNVBAGLBSA-N
MW260.29 g/mol
LogP1.77
Rot. Bonds4

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

methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate (PubChem CID 24828447) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate
PubChem CID24828447
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1[C@H](C)c1ccc(CO)cc1
InChIInChI=1S/C14H16N2O3/c1-10(12-5-3-11(8-17)4-6-12)16-9-15-7-13(16)14(18)19-2/h3-7,9-10,17H,8H2,1-2H3/t10-/m1/s1
InChIKeyRBKSFXHBNDTCHB-SNVBAGLBSA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate (CID 24828447) is methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate is COC(=O)c1cncn1[C@H](C)c1ccc(CO)cc1.
What is the InChIKey of methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate?
The InChIKey is RBKSFXHBNDTCHB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(12-5-3-11(8-17)4-6-12)16-9-15-7-13(16)14(18)19-2/h3-7,9-10,17H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate?
methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 24828447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).