[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C16H18N2O4 — CID 71657703

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-11(13-7-5-4-6-8-13)18-10-17-9-14(18)16(20)22-12(2)15(19)21-3/h4-12H,1-3H3/t11-,12+/m1/s1
InChIKeyDJRBBDPPIRWFNJ-NEPJUHHUSA-N
MW302.33 g/mol
LogP2.21
Rot. Bonds5

About [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 71657703) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID71657703
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-11(13-7-5-4-6-8-13)18-10-17-9-14(18)16(20)22-12(2)15(19)21-3/h4-12H,1-3H3/t11-,12+/m1/s1
InChIKeyDJRBBDPPIRWFNJ-NEPJUHHUSA-N
XLogP2.21
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate with MolForge

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Related Compounds

methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321198
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 141497439
[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71656298
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
CID 162187684

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 71657703) is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is COC(=O)[C@H](C)OC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is DJRBBDPPIRWFNJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(13-7-5-4-6-8-13)18-10-17-9-14(18)16(20)22-12(2)15(19)21-3/h4-12H,1-3H3/t11-,12+/m1/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 71657703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).