tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate

C16H23NO3 — CID 106706933

IUPACtert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)10-9-14(18)17-12-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,18)
InChIKeyWJOCKOSCQGXXQS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate

tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate (PubChem CID 106706933) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
PubChem CID106706933
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)10-9-14(18)17-12-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,18)
InChIKeyWJOCKOSCQGXXQS-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
tert-butyl 4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
CID 141000789
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409
tert-butyl 3-(benzylamino)propanoate
CID 10776134
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
CID 174616268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate?
The IUPAC name of tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate (CID 106706933) is tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate is CC(C)(C)OC(=O)CCC(=O)NCCc1ccccc1.
What is the InChIKey of tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate?
The InChIKey is WJOCKOSCQGXXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)10-9-14(18)17-12-11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate?
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate has a molecular weight of 277.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate is sourced from PubChem (CID 106706933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).