[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate

C20H22O4 — CID 178179096

IUPAC[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
SMILESCC(C)[C@H](COC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22O4/c1-15(2)18(14-24-19(21)17-11-7-4-8-12-17)20(22)23-13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3/t18-/m0/s1
InChIKeyAXDSZBLRQXXLQS-SFHVURJKSA-N
MW326.39 g/mol
LogP3.86
Rot. Bonds7

About [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate

[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate (PubChem CID 178179096) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate.

Molecular Properties

Compound Name[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
PubChem CID178179096
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
SMILESCC(C)[C@H](COC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22O4/c1-15(2)18(14-24-19(21)17-11-7-4-8-12-17)20(22)23-13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3/t18-/m0/s1
InChIKeyAXDSZBLRQXXLQS-SFHVURJKSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl benzoate
CID 2345
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
CID 125121015
benzyl acetate;benzyl benzoate
CID 158805672
(2-ethoxy-2-phenylmethoxyethyl) benzoate
CID 67036825
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl 4-propan-2-yloxybenzoate
CID 70079883
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
[(2R)-2-phenylpropyl] benzoate
CID 101021839
benzyl 4-acetylbenzoate
CID 590101

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate?
The IUPAC name of [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate (CID 178179096) is [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate.
What is the SMILES notation for [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate?
The canonical SMILES for [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate is CC(C)[C@H](COC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate?
The InChIKey is AXDSZBLRQXXLQS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22O4/c1-15(2)18(14-24-19(21)17-11-7-4-8-12-17)20(22)23-13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate?
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate has a molecular weight of 326.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate is sourced from PubChem (CID 178179096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).