tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate

C13H21NO3 — CID 130328953

IUPACtert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CC(C=C)C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-8-14(9-11(7-2)10-15)12(16)17-13(3,4)5/h6-7,10-11H,1-2,8-9H2,3-5H3
InChIKeyFLKYCZFZSITAFD-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.41
Rot. Bonds6

About tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate

tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate (PubChem CID 130328953) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate
PubChem CID130328953
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CC(C=C)C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-8-14(9-11(7-2)10-15)12(16)17-13(3,4)5/h6-7,10-11H,1-2,8-9H2,3-5H3
InChIKeyFLKYCZFZSITAFD-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.41
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 tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate (CID 130328953) is tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate is C=CCN(CC(C=C)C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate?
The InChIKey is FLKYCZFZSITAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-8-14(9-11(7-2)10-15)12(16)17-13(3,4)5/h6-7,10-11H,1-2,8-9H2,3-5H3.
What are the key properties of tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate?
tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate has a molecular weight of 239.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 130328953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).