tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate

C17H25NO3 — CID 10356949

IUPACtert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]3CC=CC(=O)[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-8-7-11-5-4-6-14(19)15(11)13(18)10-9-12/h4,6,11-13,15H,5,7-10H2,1-3H3/t11-,12-,13-,15+/m1/s1
InChIKeyHZGGWABMURSUIC-BHPKHCPMSA-N
MW291.39 g/mol
LogP3.31
Rot. Bonds

About tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate

tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate (PubChem CID 10356949) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate
PubChem CID10356949
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]3CC=CC(=O)[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-8-7-11-5-4-6-14(19)15(11)13(18)10-9-12/h4,6,11-13,15H,5,7-10H2,1-3H3/t11-,12-,13-,15+/m1/s1
InChIKeyHZGGWABMURSUIC-BHPKHCPMSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566
tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate
CID 164943366
(2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid
CID 146050110
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90328189
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate?
The IUPAC name of tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate (CID 10356949) is tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]3CC=CC(=O)[C@@H]3[C@H]1CC2.
What is the InChIKey of tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate?
The InChIKey is HZGGWABMURSUIC-BHPKHCPMSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-12-8-7-11-5-4-6-14(19)15(11)13(18)10-9-12/h4,6,11-13,15H,5,7-10H2,1-3H3/t11-,12-,13-,15+/m1/s1.
What are the key properties of tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate?
tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate is sourced from PubChem (CID 10356949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).