(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one

C17H23NO — CID 134834962

IUPAC(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCCC1[C@@H]2CCN(Cc3ccccc3)[C@H]1CC(=O)C2
InChIInChI=1S/C17H23NO/c1-2-16-14-8-9-18(17(16)11-15(19)10-14)12-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/t14-,16?,17+/m1/s1
InChIKeyYRRSRRPQYIHLBW-AQYZNVCMSA-N
MW257.38 g/mol
LogP3.27
Rot. Bonds3

About (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one

(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 134834962) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID134834962
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCCC1[C@@H]2CCN(Cc3ccccc3)[C@H]1CC(=O)C2
InChIInChI=1S/C17H23NO/c1-2-16-14-8-9-18(17(16)11-15(19)10-14)12-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/t14-,16?,17+/m1/s1
InChIKeyYRRSRRPQYIHLBW-AQYZNVCMSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepin-7-one
CID 83488594
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
1-benzyl-7-(dimethylaminomethylidene)-3,4,4a,5,8,8a-hexahydro-2H-quinolin-6-one
CID 70585087
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 84819083
(3aR,7aR)-1-benzyl-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460695
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
methyl (2S,4R)-1-benzyl-2-cyclopropylpiperidine-4-carboxylate
CID 176650201
1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
CID 82380236
1-benzyl-N-methylazetidin-2-amine
CID 57429452

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one (CID 134834962) is (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one is CCC1[C@@H]2CCN(Cc3ccccc3)[C@H]1CC(=O)C2.
What is the InChIKey of (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is YRRSRRPQYIHLBW-AQYZNVCMSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-16-14-8-9-18(17(16)11-15(19)10-14)12-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/t14-,16?,17+/m1/s1.
What are the key properties of (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one?
(1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 257.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-benzyl-9-ethyl-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 134834962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).