tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate

C15H24N2O3 — CID 144506267

IUPACtert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate
SMILESC=C/C=C(\C=C)CC(NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C15H24N2O3/c1-7-9-11(8-2)10-12(13(18)16-6)17-14(19)20-15(3,4)5/h7-9,12H,1-2,10H2,3-6H3,(H,16,18)(H,17,19)/b11-9+
InChIKeyLKWLKWPBQFTNSN-PKNBQFBNSA-N
MW280.37 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate

tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate (PubChem CID 144506267) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate
PubChem CID144506267
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate
SMILESC=C/C=C(\C=C)CC(NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C15H24N2O3/c1-7-9-11(8-2)10-12(13(18)16-6)17-14(19)20-15(3,4)5/h7-9,12H,1-2,10H2,3-6H3,(H,16,18)(H,17,19)/b11-9+
InChIKeyLKWLKWPBQFTNSN-PKNBQFBNSA-N
XLogP2.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate (CID 144506267) is tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate is C=C/C=C(\C=C)CC(NC(=O)OC(C)(C)C)C(=O)NC.
What is the InChIKey of tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate?
The InChIKey is LKWLKWPBQFTNSN-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-7-9-11(8-2)10-12(13(18)16-6)17-14(19)20-15(3,4)5/h7-9,12H,1-2,10H2,3-6H3,(H,16,18)(H,17,19)/b11-9+.
What are the key properties of tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate?
tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate has a molecular weight of 280.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4Z)-4-ethenyl-1-(methylamino)-1-oxohepta-4,6-dien-2-yl]carbamate is sourced from PubChem (CID 144506267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).