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

C17H25NO3 — CID 10402041

IUPACtert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC3=C(C(=O)CCC3)[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/h12-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyQQOPQJUJWSTDRZ-CHWSQXEVSA-N
MW291.39 g/mol
LogP3.60
Rot. Bonds

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

tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate (PubChem CID 10402041) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
PubChem CID10402041
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC3=C(C(=O)CCC3)[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/h12-13H,4-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyQQOPQJUJWSTDRZ-CHWSQXEVSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
8-O-tert-butyl 3-O-prop-2-enyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 16638515
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 90415957
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 58094718
tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 140653692
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70031713
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate?
The IUPAC name of tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate (CID 10402041) is tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate?
The canonical SMILES for tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC3=C(C(=O)CCC3)[C@H]1CC2.
What is the InChIKey of tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate?
The InChIKey is QQOPQJUJWSTDRZ-CHWSQXEVSA-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/h12-13H,4-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate?
tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate is sourced from PubChem (CID 10402041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).