tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate

C15H21NO3 — CID 162402636

IUPACtert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1C=CC=CC(=O)C1
InChIInChI=1S/C15H21NO3/c1-5-10-16(14(18)19-15(2,3)4)12-8-6-7-9-13(17)11-12/h5-9,12H,1,10-11H2,2-4H3/t12-/m1/s1
InChIKeyASWLIYGMEKSWBV-GFCCVEGCSA-N
MW263.34 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate (PubChem CID 162402636) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate
PubChem CID162402636
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1C=CC=CC(=O)C1
InChIInChI=1S/C15H21NO3/c1-5-10-16(14(18)19-15(2,3)4)12-8-6-7-9-13(17)11-12/h5-9,12H,1,10-11H2,2-4H3/t12-/m1/s1
InChIKeyASWLIYGMEKSWBV-GFCCVEGCSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-hydroxyphenyl)-N-prop-2-enylcarbamate
CID 68626406
tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
CID 11005303
tert-butyl N-methyl-N-[(1R)-4-oxocyclohept-2-en-1-yl]carbamate
CID 134859250
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate;[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[prop-2-enyl(prop-2-enylcarbamoyl)amino]oxolan-2-yl]methyl benzoate
CID 158666009
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
CID 11356552
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate (CID 162402636) is tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)[C@@H]1C=CC=CC(=O)C1.
What is the InChIKey of tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate?
The InChIKey is ASWLIYGMEKSWBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-10-16(14(18)19-15(2,3)4)12-8-6-7-9-13(17)11-12/h5-9,12H,1,10-11H2,2-4H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate has a molecular weight of 263.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-6-oxocyclohepta-2,4-dien-1-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 162402636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).