1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C16H21F3N2O3 — CID 58563825

IUPAC1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C(F)(F)F)no1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)13-9-10(20-24-13)8-12(22)11-6-4-5-7-21(11)14(23)16(17,18)19/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyKRCZCFOOIXAMRB-NSHDSACASA-N
MW346.35 g/mol
LogP3.03
Rot. Bonds3

About 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58563825) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58563825
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C(F)(F)F)no1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)13-9-10(20-24-13)8-12(22)11-6-4-5-7-21(11)14(23)16(17,18)19/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyKRCZCFOOIXAMRB-NSHDSACASA-N
XLogP3.03
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 58563825) is 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C(F)(F)F)no1.
What is the InChIKey of 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is KRCZCFOOIXAMRB-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-15(2,3)13-9-10(20-24-13)8-12(22)11-6-4-5-7-21(11)14(23)16(17,18)19/h9,11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 346.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58563825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).