tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate

C15H21NO4 — CID 86639137

IUPACtert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate
SMILESCON(CCC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16(19-4)11-10-13(17)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyFAIFBOMSAKCZKM-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate

tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate (PubChem CID 86639137) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate
PubChem CID86639137
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate
SMILESCON(CCC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16(19-4)11-10-13(17)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyFAIFBOMSAKCZKM-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate 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-methoxy-N-(3-oxo-3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate (CID 86639137) is tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate is CON(CCC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate?
The InChIKey is FAIFBOMSAKCZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16(19-4)11-10-13(17)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate?
tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate has a molecular weight of 279.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methoxy-N-(3-oxo-3-phenylpropyl)carbamate is sourced from PubChem (CID 86639137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).