tert-butyl N-benzylidenecarbamate

C12H15NO2 — CID 57109745

IUPACtert-butyl N-benzylidenecarbamate
SMILESCC(C)(C)OC(=O)N=Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyXFRQMBFCAKTYIV-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl N-benzylidenecarbamate

tert-butyl N-benzylidenecarbamate (PubChem CID 57109745) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is tert-butyl N-benzylidenecarbamate.

Molecular Properties

Compound Nametert-butyl N-benzylidenecarbamate
PubChem CID57109745
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nametert-butyl N-benzylidenecarbamate
SMILESCC(C)(C)OC(=O)N=Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyXFRQMBFCAKTYIV-UHFFFAOYSA-N
XLogP3.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-benzylidenecarbamate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
Methyl [(phenylmethylidene)amino]acetate
CID 4169153
Benzaldehyde (tert-butoxycarbonyl)hydrazone
CID 6898710
tert-Butyl (phenylmethylene)carbamate
CID 9859103
(E)-tert-Butyl 4-chlorobenzylidenecarbamate
CID 11160790
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
Methyl (E)-N-[(p-fluorophenyl)methylene]glycinate
CID 11275592
methyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
CID 11579224
tert-butyl (NE)-N-[(2-fluorophenyl)methylidene]carbamate
CID 24874533
tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate
CID 46855703
tert-butyl (NZ)-N-[(4-fluorophenyl)methylidene]carbamate
CID 135077916
tert-butyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
CID 135083551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzylidenecarbamate?
The IUPAC name of tert-butyl N-benzylidenecarbamate (CID 57109745) is tert-butyl N-benzylidenecarbamate.
What is the SMILES notation for tert-butyl N-benzylidenecarbamate?
The canonical SMILES for tert-butyl N-benzylidenecarbamate is CC(C)(C)OC(=O)N=Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzylidenecarbamate?
The InChIKey is XFRQMBFCAKTYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of tert-butyl N-benzylidenecarbamate?
tert-butyl N-benzylidenecarbamate has a molecular weight of 205.26 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzylidenecarbamate is sourced from PubChem (CID 57109745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).