(3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one

C13H23NO2 — CID 166438597

IUPAC(3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@H](O)[C@@H]1C1CCCCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)14-10(11(15)12(14)16)9-7-5-4-6-8-9/h9-11,15H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyKTMPXMUJPSGMSE-WDEREUQCSA-N
MW225.33 g/mol
LogP1.94
Rot. Bonds1

About (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one

(3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one (PubChem CID 166438597) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one
PubChem CID166438597
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@H](O)[C@@H]1C1CCCCC1
InChIInChI=1S/C13H23NO2/c1-13(2,3)14-10(11(15)12(14)16)9-7-5-4-6-8-9/h9-11,15H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyKTMPXMUJPSGMSE-WDEREUQCSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

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Related Compounds

3-Hydroxy-1-[1-(3,3,3-trifluoropropanoyl)-4-piperidyl]-1-azaspiro[3.5]nonan-2-one
CID 91925493
3-Hydroxy-1-(piperidin-4-YL)-1-azaspiro[3.5]nonan-2-one
CID 86820617
1-(1-Cyclopropanecarbonylpiperidin-4-YL)-3-hydroxy-1-azaspiro[3.5]nonan-2-one
CID 91912864
1-(1-Cyclobutanecarbonylpiperidin-4-YL)-3-hydroxy-1-azaspiro[3.5]nonan-2-one
CID 91912865
1-[1-(2-Ethoxyacetyl)piperidin-4-YL]-3-hydroxy-1-azaspiro[3.5]nonan-2-one
CID 91912871
3-Hydroxy-1-[1-(2-methylpropanoyl)piperidin-4-YL]-1-azaspiro[3.5]nonan-2-one
CID 91912874
1-(1-Butanoylpiperidin-4-YL)-3-hydroxy-1-azaspiro[3.5]nonan-2-one
CID 91912879
3-Hydroxy-1-[1-(3-methoxypropanoyl)-4-piperidyl]-1-azaspiro[3.5]nonan-2-one
CID 91925486
3-Hydroxy-1-(1-propanoylpiperidin-4-yl)-1-azaspiro[3.5]nonan-2-one
CID 110204025
1-[1-(Cyclohexanecarbonyl)piperidin-4-yl]-3-hydroxy-1-azaspiro[3.5]nonan-2-one
CID 124053915
1-(1-Cyclopentanecarbonylpiperidin-4-YL)-3-hydroxy-1-azaspiro[3.5]nonan-2-one
CID 124053917
1-[1-(3,3-Dimethylbutanoyl)piperidin-4-YL]-3-hydroxy-1-azaspiro[3.5]nonan-2-one
CID 124053934

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one (CID 166438597) is (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one is CC(C)(C)N1C(=O)[C@H](O)[C@@H]1C1CCCCC1.
What is the InChIKey of (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one?
The InChIKey is KTMPXMUJPSGMSE-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)14-10(11(15)12(14)16)9-7-5-4-6-8-9/h9-11,15H,4-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one?
(3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one has a molecular weight of 225.33 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-tert-butyl-4-cyclohexyl-3-hydroxyazetidin-2-one is sourced from PubChem (CID 166438597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).