benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate

C20H19F3O3 — CID 58120011

IUPACbenzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCc1cc(C(=O)[C@H](C)CC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3O3/c1-13-8-16(11-17(9-13)20(21,22)23)19(25)14(2)10-18(24)26-12-15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3/t14-/m1/s1
InChIKeyLIOHCOSIXIVQJR-CQSZACIVSA-N
MW364.36 g/mol
LogP4.97
Rot. Bonds6

About benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate

benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate (PubChem CID 58120011) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate
PubChem CID58120011
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Namebenzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate
SMILESCc1cc(C(=O)[C@H](C)CC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3O3/c1-13-8-16(11-17(9-13)20(21,22)23)19(25)14(2)10-18(24)26-12-15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3/t14-/m1/s1
InChIKeyLIOHCOSIXIVQJR-CQSZACIVSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 158567288
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-hydroxybutanoate
CID 562226
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
CID 174448804
benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-ylidene]carbamate
CID 162604655
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
The IUPAC name of benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate (CID 58120011) is benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate is Cc1cc(C(=O)[C@H](C)CC(=O)OCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
The InChIKey is LIOHCOSIXIVQJR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-13-8-16(11-17(9-13)20(21,22)23)19(25)14(2)10-18(24)26-12-15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate?
benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate has a molecular weight of 364.36 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 58120011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).