2-phenylbut-3-en-2-yl N-methylcarbamate

C12H15NO2 — CID 102487562

IUPAC2-phenylbut-3-en-2-yl N-methylcarbamate
SMILESC=CC(C)(OC(=O)NC)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-4-12(2,15-11(14)13-3)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3,(H,13,14)
InChIKeyXLALXMQMMNCAST-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.44
Rot. Bonds3

About 2-phenylbut-3-en-2-yl N-methylcarbamate

2-phenylbut-3-en-2-yl N-methylcarbamate (PubChem CID 102487562) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-phenylbut-3-en-2-yl N-methylcarbamate.

Molecular Properties

Compound Name2-phenylbut-3-en-2-yl N-methylcarbamate
PubChem CID102487562
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-phenylbut-3-en-2-yl N-methylcarbamate
SMILESC=CC(C)(OC(=O)NC)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-4-12(2,15-11(14)13-3)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3,(H,13,14)
InChIKeyXLALXMQMMNCAST-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylbut-3-en-2-yl N-methylcarbamate?
The IUPAC name of 2-phenylbut-3-en-2-yl N-methylcarbamate (CID 102487562) is 2-phenylbut-3-en-2-yl N-methylcarbamate.
What is the SMILES notation for 2-phenylbut-3-en-2-yl N-methylcarbamate?
The canonical SMILES for 2-phenylbut-3-en-2-yl N-methylcarbamate is C=CC(C)(OC(=O)NC)c1ccccc1.
What is the InChIKey of 2-phenylbut-3-en-2-yl N-methylcarbamate?
The InChIKey is XLALXMQMMNCAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-12(2,15-11(14)13-3)10-8-6-5-7-9-10/h4-9H,1H2,2-3H3,(H,13,14).
What are the key properties of 2-phenylbut-3-en-2-yl N-methylcarbamate?
2-phenylbut-3-en-2-yl N-methylcarbamate has a molecular weight of 205.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbut-3-en-2-yl N-methylcarbamate is sourced from PubChem (CID 102487562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).