[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate

C16H23NO3 — CID 53253590

IUPAC[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-12(18)20-14(15(19)17-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-11H2,1-4H3,(H,17,19)
InChIKeyPDXJVWOSNZIPMX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.47
Rot. Bonds5

About [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate

[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate (PubChem CID 53253590) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate
PubChem CID53253590
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate
SMILESCC(=O)OC(CCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-12(18)20-14(15(19)17-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-11H2,1-4H3,(H,17,19)
InChIKeyPDXJVWOSNZIPMX-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate?
The IUPAC name of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate (CID 53253590) is [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate?
The canonical SMILES for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate is CC(=O)OC(CCc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate?
The InChIKey is PDXJVWOSNZIPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(18)20-14(15(19)17-16(2,3)4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-11H2,1-4H3,(H,17,19).
What are the key properties of [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate?
[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate has a molecular weight of 277.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate is sourced from PubChem (CID 53253590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).