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

C20H29F2N3O3 — CID 58563992

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)CN2CCC(F)(F)C2)no1
InChIInChI=1S/C20H29F2N3O3/c1-19(2,3)17-11-14(23-28-17)10-16(26)15-6-4-5-8-25(15)18(27)12-24-9-7-20(21,22)13-24/h11,15H,4-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZCOIUNIDBHQVIM-HNNXBMFYSA-N
MW397.47 g/mol
LogP2.81
Rot. Bonds5

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

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone (PubChem CID 58563992) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone
PubChem CID58563992
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)CN2CCC(F)(F)C2)no1
InChIInChI=1S/C20H29F2N3O3/c1-19(2,3)17-11-14(23-28-17)10-16(26)15-6-4-5-8-25(15)18(27)12-24-9-7-20(21,22)13-24/h11,15H,4-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZCOIUNIDBHQVIM-HNNXBMFYSA-N
XLogP2.81
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.81
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-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone (CID 58563992) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)CN2CCC(F)(F)C2)no1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone?
The InChIKey is ZCOIUNIDBHQVIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-19(2,3)17-11-14(23-28-17)10-16(26)15-6-4-5-8-25(15)18(27)12-24-9-7-20(21,22)13-24/h11,15H,4-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone has a molecular weight of 397.47 g/mol, XLogP of 2.81, 5 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-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]piperidin-2-yl]ethanone is sourced from PubChem (CID 58563992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).