(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C22H22N2O3 — CID 118246219

IUPAC(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(=O)C(COC(=O)c1cncn1[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-16(18-9-5-3-6-10-18)24-15-23-13-21(24)22(26)27-14-20(17(2)25)19-11-7-4-8-12-19/h3-13,15-16,20H,14H2,1-2H3/t16-,20?/m1/s1
InChIKeyAXNAZOHGAIISSB-QRIPLOBPSA-N
MW362.43 g/mol
LogP4.02
Rot. Bonds7

About (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 118246219) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID118246219
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(=O)C(COC(=O)c1cncn1[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-16(18-9-5-3-6-10-18)24-15-23-13-21(24)22(26)27-14-20(17(2)25)19-11-7-4-8-12-19/h3-13,15-16,20H,14H2,1-2H3/t16-,20?/m1/s1
InChIKeyAXNAZOHGAIISSB-QRIPLOBPSA-N
XLogP4.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(2-morpholin-4-yl-3-oxobutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246244
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate
CID 177334658
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71656298
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 118246219) is (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CC(=O)C(COC(=O)c1cncn1[C@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is AXNAZOHGAIISSB-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16(18-9-5-3-6-10-18)24-15-23-13-21(24)22(26)27-14-20(17(2)25)19-11-7-4-8-12-19/h3-13,15-16,20H,14H2,1-2H3/t16-,20?/m1/s1.
What are the key properties of (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 118246219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).