2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate

C17H24O4 — CID 134847009

IUPAC2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
SMILESC[C@@H](COCc1ccccc1)CC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C17H24O4/c1-13(10-15(18)21-16(19)17(2,3)4)11-20-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/t13-/m1/s1
InChIKeyRWPQTIUBQMXTPP-CYBMUJFWSA-N
MW292.38 g/mol
LogP3.35
Rot. Bonds6

About 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate

2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate (PubChem CID 134847009) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
PubChem CID134847009
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
SMILESC[C@@H](COCc1ccccc1)CC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C17H24O4/c1-13(10-15(18)21-16(19)17(2,3)4)11-20-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/t13-/m1/s1
InChIKeyRWPQTIUBQMXTPP-CYBMUJFWSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
CID 142227491
(2S)-5-methyl-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165471121
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
5-methyl-2-(methylamino)-6-phenylmethoxyhexan-3-one
CID 165471083
tert-butyl N-[(2S)-5-methyl-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165471088
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
[(2S,5S)-2,5-dimethyl-4-oxo-6-phenylmethoxyhexyl] acetate
CID 10039995
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate?
The IUPAC name of 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate (CID 134847009) is 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate.
What is the SMILES notation for 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate?
The canonical SMILES for 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate is C[C@@H](COCc1ccccc1)CC(=O)OC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate?
The InChIKey is RWPQTIUBQMXTPP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(10-15(18)21-16(19)17(2,3)4)11-20-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate?
2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate has a molecular weight of 292.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate is sourced from PubChem (CID 134847009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).