prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate

C8H13NO3 — CID 59768322

IUPACprop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
SMILESC=CCOC(=O)N(C)CC1CO1
InChIInChI=1S/C8H13NO3/c1-3-4-11-8(10)9(2)5-7-6-12-7/h3,7H,1,4-6H2,2H3
InChIKeyVGXRWEMSSRCORB-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.64
Rot. Bonds4

About prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate

prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate (PubChem CID 59768322) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
PubChem CID59768322
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameprop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
SMILESC=CCOC(=O)N(C)CC1CO1
InChIInChI=1S/C8H13NO3/c1-3-4-11-8(10)9(2)5-7-6-12-7/h3,7H,1,4-6H2,2H3
InChIKeyVGXRWEMSSRCORB-UHFFFAOYSA-N
XLogP0.64
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate?
The IUPAC name of prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate (CID 59768322) is prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate.
What is the SMILES notation for prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate?
The canonical SMILES for prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate is C=CCOC(=O)N(C)CC1CO1.
What is the InChIKey of prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate?
The InChIKey is VGXRWEMSSRCORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-11-8(10)9(2)5-7-6-12-7/h3,7H,1,4-6H2,2H3.
What are the key properties of prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate?
prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate has a molecular weight of 171.20 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-methyl-N-(oxiran-2-ylmethyl)carbamate is sourced from PubChem (CID 59768322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).