2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone

C20H30N2O4 — CID 58564037

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C2CCOCC2)no1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)18-13-15(21-26-18)12-17(23)16-6-4-5-9-22(16)19(24)14-7-10-25-11-8-14/h13-14,16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyPHHAJXGIZJDECC-INIZCTEOSA-N
MW362.47 g/mol
LogP2.89
Rot. Bonds4

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone (PubChem CID 58564037) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone
PubChem CID58564037
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C2CCOCC2)no1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)18-13-15(21-26-18)12-17(23)16-6-4-5-9-22(16)19(24)14-7-10-25-11-8-14/h13-14,16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyPHHAJXGIZJDECC-INIZCTEOSA-N
XLogP2.89
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone (CID 58564037) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)C2CCOCC2)no1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone?
The InChIKey is PHHAJXGIZJDECC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)18-13-15(21-26-18)12-17(23)16-6-4-5-9-22(16)19(24)14-7-10-25-11-8-14/h13-14,16H,4-12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone has a molecular weight of 362.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(oxane-4-carbonyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 58564037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).