tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate

C17H23NO4 — CID 158489651

IUPACtert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate
SMILESCC(=O)c1ccc(C(=O)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-12(19)13-6-8-14(9-7-13)15(20)10-11-18(5)16(21)22-17(2,3)4/h6-9H,10-11H2,1-5H3
InChIKeyHHSWSZFCMAYMTQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate

tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate (PubChem CID 158489651) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate
PubChem CID158489651
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate
SMILESCC(=O)c1ccc(C(=O)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-12(19)13-6-8-14(9-7-13)15(20)10-11-18(5)16(21)22-17(2,3)4/h6-9H,10-11H2,1-5H3
InChIKeyHHSWSZFCMAYMTQ-UHFFFAOYSA-N
XLogP3.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate (CID 158489651) is tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate is CC(=O)c1ccc(C(=O)CCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate?
The InChIKey is HHSWSZFCMAYMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(19)13-6-8-14(9-7-13)15(20)10-11-18(5)16(21)22-17(2,3)4/h6-9H,10-11H2,1-5H3.
What are the key properties of tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate?
tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate has a molecular weight of 305.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-acetylphenyl)-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 158489651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).