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

C9H15NO3 — CID 15069995

IUPACethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate
SMILESC/C=C/CN(CC=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-5-6-10(7-8-11)9(12)13-4-2/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyBMWBBANWORCCIJ-HWKANZROSA-N
MW185.22 g/mol
LogP1.22
Rot. Bonds5

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

ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate (PubChem CID 15069995) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate
PubChem CID15069995
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate
SMILESC/C=C/CN(CC=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-5-6-10(7-8-11)9(12)13-4-2/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyBMWBBANWORCCIJ-HWKANZROSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.22
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 ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
The IUPAC name of ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate (CID 15069995) is ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate is C/C=C/CN(CC=O)C(=O)OCC.
What is the InChIKey of ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
The InChIKey is BMWBBANWORCCIJ-HWKANZROSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-5-6-10(7-8-11)9(12)13-4-2/h3,5,8H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate?
ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate has a molecular weight of 185.22 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-but-2-enyl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 15069995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).