tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate

C15H21NO3 — CID 131027013

IUPACtert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@@H]1CCC[C@H]2C1=O
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-11-7-8-12(16)10-6-4-5-9(11)13(10)17/h7-12H,4-6H2,1-3H3/t9-,10+,11-,12+
InChIKeyFPPWUURHULPIDU-BKUVIOGVSA-N
MW263.34 g/mol
LogP2.53
Rot. Bonds

About tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate

tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate (PubChem CID 131027013) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate
PubChem CID131027013
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@@H]1CCC[C@H]2C1=O
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-11-7-8-12(16)10-6-4-5-9(11)13(10)17/h7-12H,4-6H2,1-3H3/t9-,10+,11-,12+
InChIKeyFPPWUURHULPIDU-BKUVIOGVSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate
CID 11244220
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
anti-11-(N-(tert-Butoxycarbonyl)aza)tricyclo[4.3.1.12,5]undec-3-en-10-one
CID 136041702
methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965645
Tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate
CID 71227971
Tert-butyl 3-(cyclopent-3-ene-1-carbonyl)-4-oxo-piperidine-1-carboxylate
CID 121435499
methyl (1S)-7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 132157496
Methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 140667435
Tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 171784366
tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10538720
tert-butyl (1S,6R)-5-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 10978364
ethyl 6-(2-oxocyclohexyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 13801040

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate (CID 131027013) is tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@@H]1CCC[C@H]2C1=O.
What is the InChIKey of tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate?
The InChIKey is FPPWUURHULPIDU-BKUVIOGVSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-11-7-8-12(16)10-6-4-5-9(11)13(10)17/h7-12H,4-6H2,1-3H3/t9-,10+,11-,12+.
What are the key properties of tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate?
tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5S,6S)-10-oxo-11-azatricyclo[4.3.1.12,5]undec-3-ene-11-carboxylate is sourced from PubChem (CID 131027013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).