methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate

C8H13NO3 — CID 19738517

IUPACmethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate
SMILESC/C=C/CN(CC=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-4-5-9(6-7-10)8(11)12-2/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyOSBZZNKSHHOBHG-ONEGZZNKSA-N
MW171.20 g/mol
LogP0.83
Rot. Bonds4

About methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate

methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate (PubChem CID 19738517) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate
PubChem CID19738517
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate
SMILESC/C=C/CN(CC=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-4-5-9(6-7-10)8(11)12-2/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyOSBZZNKSHHOBHG-ONEGZZNKSA-N
XLogP0.83
TPSA46.61 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 ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
The IUPAC name of methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate (CID 19738517) is methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate is C/C=C/CN(CC=O)C(=O)OC.
What is the InChIKey of methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
The InChIKey is OSBZZNKSHHOBHG-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-5-9(6-7-10)8(11)12-2/h3-4,7H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate has a molecular weight of 171.20 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 19738517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).