benzyl N-(2-methylbut-3-en-2-yl)carbamate

C13H17NO2 — CID 13294369

IUPACbenzyl N-(2-methylbut-3-en-2-yl)carbamate
SMILESC=CC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-4-13(2,3)14-12(15)16-10-11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3,(H,14,15)
InChIKeyVCCSRMNRTKGGJQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.88
Rot. Bonds4

About benzyl N-(2-methylbut-3-en-2-yl)carbamate

benzyl N-(2-methylbut-3-en-2-yl)carbamate (PubChem CID 13294369) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is benzyl N-(2-methylbut-3-en-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-methylbut-3-en-2-yl)carbamate
PubChem CID13294369
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namebenzyl N-(2-methylbut-3-en-2-yl)carbamate
SMILESC=CC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-4-13(2,3)14-12(15)16-10-11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3,(H,14,15)
InChIKeyVCCSRMNRTKGGJQ-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.88
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 benzyl N-(2-methylbut-3-en-2-yl)carbamate?
The IUPAC name of benzyl N-(2-methylbut-3-en-2-yl)carbamate (CID 13294369) is benzyl N-(2-methylbut-3-en-2-yl)carbamate.
What is the SMILES notation for benzyl N-(2-methylbut-3-en-2-yl)carbamate?
The canonical SMILES for benzyl N-(2-methylbut-3-en-2-yl)carbamate is C=CC(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-methylbut-3-en-2-yl)carbamate?
The InChIKey is VCCSRMNRTKGGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-13(2,3)14-12(15)16-10-11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3,(H,14,15).
What are the key properties of benzyl N-(2-methylbut-3-en-2-yl)carbamate?
benzyl N-(2-methylbut-3-en-2-yl)carbamate has a molecular weight of 219.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-methylbut-3-en-2-yl)carbamate is sourced from PubChem (CID 13294369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).