tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate

C12H21NO3 — CID 135183609

IUPACtert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate
SMILESCC(=O)/C=C/CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-10(14)8-6-7-9-13(5)11(15)16-12(2,3)4/h6,8H,7,9H2,1-5H3/b8-6+
InChIKeySQZHWEJSYYHXAH-SOFGYWHQSA-N
MW227.30 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate

tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate (PubChem CID 135183609) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate
PubChem CID135183609
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate
SMILESCC(=O)/C=C/CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-10(14)8-6-7-9-13(5)11(15)16-12(2,3)4/h6,8H,7,9H2,1-5H3/b8-6+
InChIKeySQZHWEJSYYHXAH-SOFGYWHQSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-5-oxohex-3-enyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate (CID 135183609) is tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate is CC(=O)/C=C/CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate?
The InChIKey is SQZHWEJSYYHXAH-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(14)8-6-7-9-13(5)11(15)16-12(2,3)4/h6,8H,7,9H2,1-5H3/b8-6+.
What are the key properties of tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate?
tert-butyl N-methyl-N-[(E)-5-oxohex-3-enyl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.39, 4 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)-5-oxohex-3-enyl]carbamate is sourced from PubChem (CID 135183609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).