tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate

C11H19NO3 — CID 102132125

IUPACtert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-7-12(8-6-9-13)10(14)15-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyMOERBAQKOAZQBD-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.00
Rot. Bonds5

About tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate

tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate (PubChem CID 102132125) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate
PubChem CID102132125
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-7-12(8-6-9-13)10(14)15-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyMOERBAQKOAZQBD-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.00
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-(3-oxopropyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate (CID 102132125) is tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate is C=CCN(CCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate?
The InChIKey is MOERBAQKOAZQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-7-12(8-6-9-13)10(14)15-11(2,3)4/h5,9H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate?
tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate has a molecular weight of 213.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 102132125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).