benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate

C18H17ClO3 — CID 58237519

IUPACbenzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OCc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO3/c1-13(18(21)15-7-9-16(19)10-8-15)11-17(20)22-12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyNGLKNLIARFSKBK-ZDUSSCGKSA-N
MW316.78 g/mol
LogP4.29
Rot. Bonds6

About benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate

benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate (PubChem CID 58237519) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
PubChem CID58237519
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Namebenzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OCc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO3/c1-13(18(21)15-7-9-16(19)10-8-15)11-17(20)22-12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/t13-/m0/s1
InChIKeyNGLKNLIARFSKBK-ZDUSSCGKSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
CID 174448804
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 58120011
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
benzyl 4-amino-3-methylpentanoate
CID 174893438
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
(4-chlorophenyl)methyl 3-methylpentanoate
CID 102077326
benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
CID 10236470

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate (CID 58237519) is benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate is C[C@@H](CC(=O)OCc1ccccc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
The InChIKey is NGLKNLIARFSKBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-13(18(21)15-7-9-16(19)10-8-15)11-17(20)22-12-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3/t13-/m0/s1.
What are the key properties of benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate?
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate has a molecular weight of 316.78 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 58237519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).