tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate

C15H20N2O3 — CID 90645492

IUPACtert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate
SMILESC=CC(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O3/c1-5-13(18)17(11-12-9-7-6-8-10-12)16-14(19)20-15(2,3)4/h5-10H,1,11H2,2-4H3,(H,16,19)
InChIKeyFPYRLQBPXRLUTF-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate

tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate (PubChem CID 90645492) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate
PubChem CID90645492
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate
SMILESC=CC(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O3/c1-5-13(18)17(11-12-9-7-6-8-10-12)16-14(19)20-15(2,3)4/h5-10H,1,11H2,2-4H3,(H,16,19)
InChIKeyFPYRLQBPXRLUTF-UHFFFAOYSA-N
XLogP2.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate?
The IUPAC name of tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate (CID 90645492) is tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate is C=CC(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate?
The InChIKey is FPYRLQBPXRLUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-5-13(18)17(11-12-9-7-6-8-10-12)16-14(19)20-15(2,3)4/h5-10H,1,11H2,2-4H3,(H,16,19).
What are the key properties of tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate?
tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate has a molecular weight of 276.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzyl(prop-2-enoyl)amino]carbamate is sourced from PubChem (CID 90645492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).