(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

C18H27NO2 — CID 51006862

IUPAC(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCCC3)CCC[C@H]2C1
InChIInChI=1S/C18H27NO2/c1-17(2)11-14(20)16-13-6-5-7-18(10-13,21-15(16)12-17)19-8-3-4-9-19/h13H,3-12H2,1-2H3/t13-,18-/m0/s1
InChIKeyVHIUYEXZHZPUKI-UGSOOPFHSA-N
MW289.42 g/mol
LogP3.64
Rot. Bonds1

About (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (PubChem CID 51006862) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.

Molecular Properties

Compound Name(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
PubChem CID51006862
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCCC3)CCC[C@H]2C1
InChIInChI=1S/C18H27NO2/c1-17(2)11-14(20)16-13-6-5-7-18(10-13,21-15(16)12-17)19-8-3-4-9-19/h13H,3-12H2,1-2H3/t13-,18-/m0/s1
InChIKeyVHIUYEXZHZPUKI-UGSOOPFHSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The IUPAC name of (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (CID 51006862) is (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.
What is the SMILES notation for (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The canonical SMILES for (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is CC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCCC3)CCC[C@H]2C1.
What is the InChIKey of (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The InChIKey is VHIUYEXZHZPUKI-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2)11-14(20)16-13-6-5-7-18(10-13,21-15(16)12-17)19-8-3-4-9-19/h13H,3-12H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one has a molecular weight of 289.42 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is sourced from PubChem (CID 51006862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).