[(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate

C15H18N2O3 — CID 177444767

IUPAC[(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate
SMILESC[C@H](CCOCc1ccccc1)OC(=O)n1ccnc1
InChIInChI=1S/C15H18N2O3/c1-13(20-15(18)17-9-8-16-12-17)7-10-19-11-14-5-3-2-4-6-14/h2-6,8-9,12-13H,7,10-11H2,1H3/t13-/m1/s1
InChIKeyJPMHGQHALKPBAP-CYBMUJFWSA-N
MW274.32 g/mol
LogP2.86
Rot. Bonds6

About [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate

[(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate (PubChem CID 177444767) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate
PubChem CID177444767
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate
SMILESC[C@H](CCOCc1ccccc1)OC(=O)n1ccnc1
InChIInChI=1S/C15H18N2O3/c1-13(20-15(18)17-9-8-16-12-17)7-10-19-11-14-5-3-2-4-6-14/h2-6,8-9,12-13H,7,10-11H2,1H3/t13-/m1/s1
InChIKeyJPMHGQHALKPBAP-CYBMUJFWSA-N
XLogP2.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl imidazole-1-carboxylate
CID 15371420
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
2-amino-1-imidazol-1-yl-3-phenylpropan-1-one
CID 110463444
(2-propan-2-yloxyphenyl) imidazole-1-carboxylate
CID 68958363
(4-methoxyphenyl)methyl imidazole-1-carboxylate
CID 58630007
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
benzyl N-[(1S)-1-amino-3-imidazol-1-yl-3-oxopropyl]carbamate
CID 167081038
[(2R)-4-iodobutan-2-yl] 4-phenylmethoxybutanoate
CID 10407159
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
3-methyl-N-phenyl-5-phenylmethoxypentanamide
CID 175774392

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate?
The IUPAC name of [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate (CID 177444767) is [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate.
What is the SMILES notation for [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate?
The canonical SMILES for [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate is C[C@H](CCOCc1ccccc1)OC(=O)n1ccnc1.
What is the InChIKey of [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate?
The InChIKey is JPMHGQHALKPBAP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-13(20-15(18)17-9-8-16-12-17)7-10-19-11-14-5-3-2-4-6-14/h2-6,8-9,12-13H,7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate?
[(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-phenylmethoxybutan-2-yl] imidazole-1-carboxylate is sourced from PubChem (CID 177444767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).