tert-butyl (3S)-4-oxo-3-phenylbutanoate

C14H18O3 — CID 165121865

IUPACtert-butyl (3S)-4-oxo-3-phenylbutanoate
SMILESCC(C)(C)OC(=O)C[C@H](C=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)9-12(10-15)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKeyLBWPGBBDOWZEMI-GFCCVEGCSA-N
MW234.30 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl (3S)-4-oxo-3-phenylbutanoate

tert-butyl (3S)-4-oxo-3-phenylbutanoate (PubChem CID 165121865) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is tert-butyl (3S)-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-oxo-3-phenylbutanoate
PubChem CID165121865
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Nametert-butyl (3S)-4-oxo-3-phenylbutanoate
SMILESCC(C)(C)OC(=O)C[C@H](C=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)9-12(10-15)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKeyLBWPGBBDOWZEMI-GFCCVEGCSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate
CID 157332433
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-oxo-3-phenylbutanoate?
The IUPAC name of tert-butyl (3S)-4-oxo-3-phenylbutanoate (CID 165121865) is tert-butyl (3S)-4-oxo-3-phenylbutanoate.
What is the SMILES notation for tert-butyl (3S)-4-oxo-3-phenylbutanoate?
The canonical SMILES for tert-butyl (3S)-4-oxo-3-phenylbutanoate is CC(C)(C)OC(=O)C[C@H](C=O)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-oxo-3-phenylbutanoate?
The InChIKey is LBWPGBBDOWZEMI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)17-13(16)9-12(10-15)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3S)-4-oxo-3-phenylbutanoate?
tert-butyl (3S)-4-oxo-3-phenylbutanoate has a molecular weight of 234.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 165121865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).