(1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one

C10H17NO — CID 131010892

IUPAC(1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC[C@@H]1C(=O)C[C@@H]2CCC[C@H]1N2
InChIInChI=1S/C10H17NO/c1-2-8-9-5-3-4-7(11-9)6-10(8)12/h7-9,11H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyJDEAXSQJGFJKMQ-XHNCKOQMSA-N
MW167.25 g/mol
LogP1.50
Rot. Bonds1

About (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one

(1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 131010892) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID131010892
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC[C@@H]1C(=O)C[C@@H]2CCC[C@H]1N2
InChIInChI=1S/C10H17NO/c1-2-8-9-5-3-4-7(11-9)6-10(8)12/h7-9,11H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyJDEAXSQJGFJKMQ-XHNCKOQMSA-N
XLogP1.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(piperidin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 115033607
2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 88987015
2-ethyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 67944984
(2R)-2-fluoro-3-methyl-9-azabicyclo[3.3.1]nonane
CID 170300771
7-ethyl-6-azabicyclo[3.2.0]heptane
CID 153054846
2-ethylcyclobutan-1-one
CID 534566
3-methylidene-9-azabicyclo[3.3.1]nonane
CID 139026286
(2R,4aR,8aS)-2-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 7074849
2-(1,1-dioxothian-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 115048078
(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 162880118
3,4-diethylcyclobutane-1,2-dione
CID 141348046
(4R)-4-ethyl-1,3-oxazolidin-2-one
CID 641503

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one (CID 131010892) is (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one is CC[C@@H]1C(=O)C[C@@H]2CCC[C@H]1N2.
What is the InChIKey of (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is JDEAXSQJGFJKMQ-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-8-9-5-3-4-7(11-9)6-10(8)12/h7-9,11H,2-6H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one?
(1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 167.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-ethyl-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 131010892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).