5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one

C15H26N2O2 — CID 123945170

IUPAC5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1CCC(C)(C)C
InChIInChI=1S/C15H26N2O2/c1-15(2,3)7-5-12-9-11(6-8-17(12)4)13-10-14(18)16-19-13/h10-12H,5-9H2,1-4H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyGOMRGCQPFSYROC-RYUDHWBXSA-N
MW266.38 g/mol
LogP2.97
Rot. Bonds3

About 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one

5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 123945170) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
PubChem CID123945170
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
SMILESCN1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1CCC(C)(C)C
InChIInChI=1S/C15H26N2O2/c1-15(2,3)7-5-12-9-11(6-8-17(12)4)13-10-14(18)16-19-13/h10-12H,5-9H2,1-4H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyGOMRGCQPFSYROC-RYUDHWBXSA-N
XLogP2.97
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one (CID 123945170) is 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is CN1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1CCC(C)(C)C.
What is the InChIKey of 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is GOMRGCQPFSYROC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-15(2,3)7-5-12-9-11(6-8-17(12)4)13-10-14(18)16-19-13/h10-12H,5-9H2,1-4H3,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 266.38 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-(3,3-dimethylbutyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 123945170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).