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

C10H17NO3 — CID 52912710

IUPACtert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate
SMILESCN(C/C=C/C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11(4)7-5-6-8-12/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyLMXSHCZTHJXVLV-AATRIKPKSA-N
MW199.25 g/mol
LogP1.61
Rot. Bonds3

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

tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate (PubChem CID 52912710) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate
PubChem CID52912710
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate
SMILESCN(C/C=C/C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11(4)7-5-6-8-12/h5-6,8H,7H2,1-4H3/b6-5+
InChIKeyLMXSHCZTHJXVLV-AATRIKPKSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate (CID 52912710) is tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate is CN(C/C=C/C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate?
The InChIKey is LMXSHCZTHJXVLV-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11(4)7-5-6-8-12/h5-6,8H,7H2,1-4H3/b6-5+.
What are the key properties of tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate?
tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate has a molecular weight of 199.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(E)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 52912710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).