benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate

C16H19NO3 — CID 53483539

IUPACbenzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(CC(=C)COC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c1-4-10-17(11-14(2)12-19-3)16(18)20-13-15-8-6-5-7-9-15/h1,5-9H,2,10-13H2,3H3
InChIKeyWWDRNIOAGUYFQE-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.46
Rot. Bonds7

About benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate

benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate (PubChem CID 53483539) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate
PubChem CID53483539
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(CC(=C)COC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c1-4-10-17(11-14(2)12-19-3)16(18)20-13-15-8-6-5-7-9-15/h1,5-9H,2,10-13H2,3H3
InChIKeyWWDRNIOAGUYFQE-UHFFFAOYSA-N
XLogP2.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate?
The IUPAC name of benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate (CID 53483539) is benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate is C#CCN(CC(=C)COC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate?
The InChIKey is WWDRNIOAGUYFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-10-17(11-14(2)12-19-3)16(18)20-13-15-8-6-5-7-9-15/h1,5-9H,2,10-13H2,3H3.
What are the key properties of benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate?
benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate has a molecular weight of 273.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(methoxymethyl)prop-2-enyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 53483539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).