ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate

C9H15NO3 — CID 19738508

IUPACethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate
SMILESC=CC(C)N(CC=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-8(3)10(6-7-11)9(12)13-5-2/h4,7-8H,1,5-6H2,2-3H3
InChIKeyUAXWVRFBCVPAQD-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.22
Rot. Bonds5

About ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate

ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate (PubChem CID 19738508) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nameethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate
PubChem CID19738508
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate
SMILESC=CC(C)N(CC=O)C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-4-8(3)10(6-7-11)9(12)13-5-2/h4,7-8H,1,5-6H2,2-3H3
InChIKeyUAXWVRFBCVPAQD-UHFFFAOYSA-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-but-3-en-2-yl-N-(2-oxoethyl)carbamate?
The IUPAC name of ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate (CID 19738508) is ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate.
What is the SMILES notation for ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate?
The canonical SMILES for ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate is C=CC(C)N(CC=O)C(=O)OCC.
What is the InChIKey of ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate?
The InChIKey is UAXWVRFBCVPAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(3)10(6-7-11)9(12)13-5-2/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of ethyl N-but-3-en-2-yl-N-(2-oxoethyl)carbamate?
ethyl N-but-3-en-2-yl-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-but-3-en-2-yl-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 19738508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).