tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate

C9H15NO3 — CID 131235306

IUPACtert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C=O
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h4-5,7H,6H2,1-3H3,(H,10,12)/b5-4+
InChIKeyACPOMIPNXGJDSM-SNAWJCMRSA-N
MW185.22 g/mol
LogP1.27
Rot. Bonds3

About tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate

tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate (PubChem CID 131235306) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
PubChem CID131235306
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C=O
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h4-5,7H,6H2,1-3H3,(H,10,12)/b5-4+
InChIKeyACPOMIPNXGJDSM-SNAWJCMRSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate (CID 131235306) is tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/C=O.
What is the InChIKey of tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate?
The InChIKey is ACPOMIPNXGJDSM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h4-5,7H,6H2,1-3H3,(H,10,12)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate?
tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate has a molecular weight of 185.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 131235306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).