1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one

C12H23NO2 — CID 130856209

IUPAC1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one
SMILESC[C@@H]1C[C@H](O)CN(CC(=O)C(C)(C)C)C1
InChIInChI=1S/C12H23NO2/c1-9-5-10(14)7-13(6-9)8-11(15)12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyAHBWAPXXYLJAMV-ZJUUUORDSA-N
MW213.32 g/mol
LogP1.30
Rot. Bonds2

About 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one

1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 130856209) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one
PubChem CID130856209
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one
SMILESC[C@@H]1C[C@H](O)CN(CC(=O)C(C)(C)C)C1
InChIInChI=1S/C12H23NO2/c1-9-5-10(14)7-13(6-9)8-11(15)12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyAHBWAPXXYLJAMV-ZJUUUORDSA-N
XLogP1.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one (CID 130856209) is 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one is C[C@@H]1C[C@H](O)CN(CC(=O)C(C)(C)C)C1.
What is the InChIKey of 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is AHBWAPXXYLJAMV-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-5-10(14)7-13(6-9)8-11(15)12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one?
1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 213.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 130856209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).