(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one

C11H21NO — CID 1415628

IUPAC(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one
SMILESC[C@@H]1CC(=O)[C@H](C)N(C(C)(C)C)C1
InChIInChI=1S/C11H21NO/c1-8-6-10(13)9(2)12(7-8)11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyZWDKYWSPQOCYQC-BDAKNGLRSA-N
MW183.29 g/mol
LogP2.08
Rot. Bonds

About (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one

(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one (PubChem CID 1415628) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one.

Molecular Properties

Compound Name(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one
PubChem CID1415628
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one
SMILESC[C@@H]1CC(=O)[C@H](C)N(C(C)(C)C)C1
InChIInChI=1S/C11H21NO/c1-8-6-10(13)9(2)12(7-8)11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyZWDKYWSPQOCYQC-BDAKNGLRSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one?
The IUPAC name of (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one (CID 1415628) is (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one.
What is the SMILES notation for (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one?
The canonical SMILES for (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one is C[C@@H]1CC(=O)[C@H](C)N(C(C)(C)C)C1.
What is the InChIKey of (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one?
The InChIKey is ZWDKYWSPQOCYQC-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21NO/c1-8-6-10(13)9(2)12(7-8)11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one?
(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one has a molecular weight of 183.29 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-3-one is sourced from PubChem (CID 1415628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).