prop-2-enyl N-(1-oxobutan-2-yl)carbamate

C8H13NO3 — CID 22094399

IUPACprop-2-enyl N-(1-oxobutan-2-yl)carbamate
SMILESC=CCOC(=O)NC(C=O)CC
InChIInChI=1S/C8H13NO3/c1-3-5-12-8(11)9-7(4-2)6-10/h3,6-7H,1,4-5H2,2H3,(H,9,11)
InChIKeyJXRGZQHLVNJQPT-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.88
Rot. Bonds5

About prop-2-enyl N-(1-oxobutan-2-yl)carbamate

prop-2-enyl N-(1-oxobutan-2-yl)carbamate (PubChem CID 22094399) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is prop-2-enyl N-(1-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-(1-oxobutan-2-yl)carbamate
PubChem CID22094399
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameprop-2-enyl N-(1-oxobutan-2-yl)carbamate
SMILESC=CCOC(=O)NC(C=O)CC
InChIInChI=1S/C8H13NO3/c1-3-5-12-8(11)9-7(4-2)6-10/h3,6-7H,1,4-5H2,2H3,(H,9,11)
InChIKeyJXRGZQHLVNJQPT-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
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 prop-2-enyl N-(1-oxobutan-2-yl)carbamate?
The IUPAC name of prop-2-enyl N-(1-oxobutan-2-yl)carbamate (CID 22094399) is prop-2-enyl N-(1-oxobutan-2-yl)carbamate.
What is the SMILES notation for prop-2-enyl N-(1-oxobutan-2-yl)carbamate?
The canonical SMILES for prop-2-enyl N-(1-oxobutan-2-yl)carbamate is C=CCOC(=O)NC(C=O)CC.
What is the InChIKey of prop-2-enyl N-(1-oxobutan-2-yl)carbamate?
The InChIKey is JXRGZQHLVNJQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-12-8(11)9-7(4-2)6-10/h3,6-7H,1,4-5H2,2H3,(H,9,11).
What are the key properties of prop-2-enyl N-(1-oxobutan-2-yl)carbamate?
prop-2-enyl N-(1-oxobutan-2-yl)carbamate has a molecular weight of 171.20 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(1-oxobutan-2-yl)carbamate is sourced from PubChem (CID 22094399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).