(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C16H23NO3 — CID 53013452

IUPAC(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1CCCC(C)N1C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C16H23NO3/c1-8-4-3-5-9(2)17(8)15(18)13-10-6-11-12(7-10)20-16(19)14(11)13/h8-14H,3-7H2,1-2H3/t8?,9?,10-,11+,12-,13+,14-/m1/s1
InChIKeyVHQBTPGGDSXDSX-BQAJRTCMSA-N
MW277.36 g/mol
LogP1.97
Rot. Bonds1

About (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 53013452) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID53013452
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1CCCC(C)N1C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C16H23NO3/c1-8-4-3-5-9(2)17(8)15(18)13-10-6-11-12(7-10)20-16(19)14(11)13/h8-14H,3-7H2,1-2H3/t8?,9?,10-,11+,12-,13+,14-/m1/s1
InChIKeyVHQBTPGGDSXDSX-BQAJRTCMSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98532251
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(1S,3R,6S,7R,9S)-N-tert-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98532222
(1R,3R,6R,7R,9S)-9-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 23605804
(1R,3R,6R,7R,9S)-9-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 23605799
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438030
(2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124723449
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98088942
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 53013452) is (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC1CCCC(C)N1C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2.
What is the InChIKey of (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is VHQBTPGGDSXDSX-BQAJRTCMSA-N. The full InChI is InChI=1S/C16H23NO3/c1-8-4-3-5-9(2)17(8)15(18)13-10-6-11-12(7-10)20-16(19)14(11)13/h8-14H,3-7H2,1-2H3/t8?,9?,10-,11+,12-,13+,14-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 277.36 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 53013452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).