tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate

C13H17ClN2O2 — CID 2692509

IUPACtert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate
SMILESC=C(NNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-9(10-5-7-11(14)8-6-10)15-16-12(17)18-13(2,3)4/h5-8,15H,1H2,2-4H3,(H,16,17)
InChIKeyUOXDREFTMJWEGL-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate

tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate (PubChem CID 2692509) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate
PubChem CID2692509
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate
SMILESC=C(NNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-9(10-5-7-11(14)8-6-10)15-16-12(17)18-13(2,3)4/h5-8,15H,1H2,2-4H3,(H,16,17)
InChIKeyUOXDREFTMJWEGL-UHFFFAOYSA-N
XLogP3.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[1-(4-chlorophenyl)ethenylamino]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate (CID 2692509) is tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate is C=C(NNC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate?
The InChIKey is UOXDREFTMJWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(10-5-7-11(14)8-6-10)15-16-12(17)18-13(2,3)4/h5-8,15H,1H2,2-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate?
tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate has a molecular weight of 268.74 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)ethenylamino]carbamate is sourced from PubChem (CID 2692509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).