(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one

C11H21NO — CID 30106250

IUPAC(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one
SMILESC[C@@H]1CN(C(C)(C)C)[C@@H](C)CC1=O
InChIInChI=1S/C11H21NO/c1-8-7-12(11(3,4)5)9(2)6-10(8)13/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyXUNSWMLOUXQOJP-BDAKNGLRSA-N
MW183.29 g/mol
LogP2.08
Rot. Bonds

About (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one

(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one (PubChem CID 30106250) 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-4-one.

Molecular Properties

Compound Name(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one
PubChem CID30106250
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one
SMILESC[C@@H]1CN(C(C)(C)C)[C@@H](C)CC1=O
InChIInChI=1S/C11H21NO/c1-8-7-12(11(3,4)5)9(2)6-10(8)13/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyXUNSWMLOUXQOJP-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-4-one?
The IUPAC name of (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one (CID 30106250) is (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one.
What is the SMILES notation for (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one?
The canonical SMILES for (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one is C[C@@H]1CN(C(C)(C)C)[C@@H](C)CC1=O.
What is the InChIKey of (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one?
The InChIKey is XUNSWMLOUXQOJP-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21NO/c1-8-7-12(11(3,4)5)9(2)6-10(8)13/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-one?
(2S,5R)-1-tert-butyl-2,5-dimethylpiperidin-4-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-4-one is sourced from PubChem (CID 30106250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).