methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate

C32H37N4O9- — CID 162187684

IUPACmethanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
SMILESCO.COC(=O)CCOC(=O)c1cncn1[C@H](C)c1ccccc1.C[C@H](c1ccccc1)n1cncc1C(=O)OCCC(=O)[O-]
InChIInChI=1S/C16H18N2O4.C15H16N2O4.CH4O/c1-12(13-6-4-3-5-7-13)18-11-17-10-14(18)16(20)22-9-8-15(19)21-2;1-11(12-5-3-2-4-6-12)17-10-16-9-13(17)15(20)21-8-7-14(18)19;1-2/h3-7,10-12H,8-9H2,1-2H3;2-6,9-11H,7-8H2,1H3,(H,18,19);2H,1H3/p-1/t12-;11-;/m11./s1
InChIKeyZPWIRFRKQSOTMT-BFRNMVGLSA-M
MW621.67 g/mol
LogP2.61
Rot. Bonds12

About methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate

methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate (PubChem CID 162187684) has the molecular formula C32H37N4O9- and a molecular weight of 621.67 g/mol. Its IUPAC name is methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate.

Molecular Properties

Compound Namemethanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
PubChem CID162187684
Molecular FormulaC32H37N4O9-
Molecular Weight621.67 g/mol
Exact Mass621.26
IUPAC Namemethanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
SMILESCO.COC(=O)CCOC(=O)c1cncn1[C@H](C)c1ccccc1.C[C@H](c1ccccc1)n1cncc1C(=O)OCCC(=O)[O-]
InChIInChI=1S/C16H18N2O4.C15H16N2O4.CH4O/c1-12(13-6-4-3-5-7-13)18-11-17-10-14(18)16(20)22-9-8-15(19)21-2;1-11(12-5-3-2-4-6-12)17-10-16-9-13(17)15(20)21-8-7-14(18)19;1-2/h3-7,10-12H,8-9H2,1-2H3;2-6,9-11H,7-8H2,1H3,(H,18,19);2H,1H3/p-1/t12-;11-;/m11./s1
InChIKeyZPWIRFRKQSOTMT-BFRNMVGLSA-M
XLogP2.61
TPSA174.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
[3-(cyclohexylmethoxy)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246228
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
(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
[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71656298
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425

Frequently Asked Questions

What is the IUPAC name of methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate?
The IUPAC name of methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate (CID 162187684) is methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate.
What is the SMILES notation for methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate?
The canonical SMILES for methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate is CO.COC(=O)CCOC(=O)c1cncn1[C@H](C)c1ccccc1.C[C@H](c1ccccc1)n1cncc1C(=O)OCCC(=O)[O-].
What is the InChIKey of methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate?
The InChIKey is ZPWIRFRKQSOTMT-BFRNMVGLSA-M. The full InChI is InChI=1S/C16H18N2O4.C15H16N2O4.CH4O/c1-12(13-6-4-3-5-7-13)18-11-17-10-14(18)16(20)22-9-8-15(19)21-2;1-11(12-5-3-2-4-6-12)17-10-16-9-13(17)15(20)21-8-7-14(18)19;1-2/h3-7,10-12H,8-9H2,1-2H3;2-6,9-11H,7-8H2,1H3,(H,18,19);2H,1H3/p-1/t12-;11-;/m11./s1.
What are the key properties of methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate?
methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate has a molecular weight of 621.67 g/mol, XLogP of 2.61, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate is sourced from PubChem (CID 162187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).