tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate

C19H30N2O6 — CID 163257188

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC/C=C/C(=O)N1CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O6/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)12-9-7-8-10-14(22)20-13-11-15(20)23/h8,10H,7,9,11-13H2,1-6H3/b10-8+
InChIKeyILUXFRQLTIWOCW-CSKARUKUSA-N
MW382.46 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate (PubChem CID 163257188) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate
PubChem CID163257188
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC/C=C/C(=O)N1CCC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O6/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)12-9-7-8-10-14(22)20-13-11-15(20)23/h8,10H,7,9,11-13H2,1-6H3/b10-8+
InChIKeyILUXFRQLTIWOCW-CSKARUKUSA-N
XLogP3.25
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate (CID 163257188) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate is CC(C)(C)OC(=O)N(CCC/C=C/C(=O)N1CCC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate?
The InChIKey is ILUXFRQLTIWOCW-CSKARUKUSA-N. The full InChI is InChI=1S/C19H30N2O6/c1-18(2,3)26-16(24)21(17(25)27-19(4,5)6)12-9-7-8-10-14(22)20-13-11-15(20)23/h8,10H,7,9,11-13H2,1-6H3/b10-8+.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-oxo-6-(2-oxoazetidin-1-yl)hex-4-enyl]carbamate is sourced from PubChem (CID 163257188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).