tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate

C13H23NO2 — CID 101496401

IUPACtert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate
SMILESC=CCCN(CC(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-8-9-14(10-11(2)3)12(15)16-13(4,5)6/h7H,1-2,8-10H2,3-6H3
InChIKeyXDDWLTWUIJQLMV-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate

tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate (PubChem CID 101496401) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate
PubChem CID101496401
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate
SMILESC=CCCN(CC(=C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-7-8-9-14(10-11(2)3)12(15)16-13(4,5)6/h7H,1-2,8-10H2,3-6H3
InChIKeyXDDWLTWUIJQLMV-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)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-but-3-enyl-N-(2-methylprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate (CID 101496401) is tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate is C=CCCN(CC(=C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate?
The InChIKey is XDDWLTWUIJQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-7-8-9-14(10-11(2)3)12(15)16-13(4,5)6/h7H,1-2,8-10H2,3-6H3.
What are the key properties of tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate?
tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate has a molecular weight of 225.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enyl-N-(2-methylprop-2-enyl)carbamate is sourced from PubChem (CID 101496401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).