2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one

C13H23NO2 — CID 134454435

IUPAC2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCCC(CC)C(=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C13H23NO2/c1-3-9(4-2)13(16)14-10-5-6-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t10-,11+,12?
InChIKeyXQDGSIQPAPQMQY-FOSCPWQOSA-N
MW225.33 g/mol
LogP1.94
Rot. Bonds3

About 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one

2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (PubChem CID 134454435) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
PubChem CID134454435
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCCC(CC)C(=O)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C13H23NO2/c1-3-9(4-2)13(16)14-10-5-6-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t10-,11+,12?
InChIKeyXQDGSIQPAPQMQY-FOSCPWQOSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one with MolForge

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Related Compounds

1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpentan-1-one
CID 134454469
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103498445
2-bromo-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 107905266
2-chloro-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63769060
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid
CID 114898469
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methoxypropan-1-one
CID 115635293
2-[butan-2-yl-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]acetic acid
CID 63769474
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
CID 63763771
N-ethyl-3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 79160645
3-amino-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylpropan-1-one
CID 63768013
(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 141143444
3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 78955075

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one (CID 134454435) is 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is CCC(CC)C(=O)N1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
The InChIKey is XQDGSIQPAPQMQY-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-9(4-2)13(16)14-10-5-6-11(14)8-12(15)7-10/h9-12,15H,3-8H2,1-2H3/t10-,11+,12?.
What are the key properties of 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one?
2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one has a molecular weight of 225.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one is sourced from PubChem (CID 134454435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).