1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one

C15H29NO — CID 102008576

IUPAC1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCN1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C15H29NO/c1-14(2,3)11-8-9-16(7)12(10-11)13(17)15(4,5)6/h11-12H,8-10H2,1-7H3/t11-,12+/m1/s1
InChIKeyOUPHGNSCALPGEH-NEPJUHHUSA-N
MW239.40 g/mol
LogP3.36
Rot. Bonds1

About 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 102008576) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID102008576
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCN1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C15H29NO/c1-14(2,3)11-8-9-16(7)12(10-11)13(17)15(4,5)6/h11-12H,8-10H2,1-7H3/t11-,12+/m1/s1
InChIKeyOUPHGNSCALPGEH-NEPJUHHUSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one (CID 102008576) is 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one is CN1CC[C@@H](C(C)(C)C)C[C@H]1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OUPHGNSCALPGEH-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H29NO/c1-14(2,3)11-8-9-16(7)12(10-11)13(17)15(4,5)6/h11-12H,8-10H2,1-7H3/t11-,12+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 239.40 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-tert-butyl-1-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 102008576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).