N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

C17H20F2N2O3 — CID 58622434

IUPACN-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H]1OC(=O)N2CCCC[C@@H]12
InChIInChI=1S/C17H20F2N2O3/c1-10(22)20-14(8-11-6-12(18)9-13(19)7-11)16-15-4-2-3-5-21(15)17(23)24-16/h6-7,9,14-16H,2-5,8H2,1H3,(H,20,22)/t14-,15-,16-/m0/s1
InChIKeyJVNUOIYOUMQKOE-JYJNAYRXSA-N
MW338.35 g/mol
LogP2.39
Rot. Bonds4

About N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 58622434) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID58622434
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC NameN-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H]1OC(=O)N2CCCC[C@@H]12
InChIInChI=1S/C17H20F2N2O3/c1-10(22)20-14(8-11-6-12(18)9-13(19)7-11)16-15-4-2-3-5-21(15)17(23)24-16/h6-7,9,14-16H,2-5,8H2,1H3,(H,20,22)/t14-,15-,16-/m0/s1
InChIKeyJVNUOIYOUMQKOE-JYJNAYRXSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 58622434) is N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H]1OC(=O)N2CCCC[C@@H]12.
What is the InChIKey of N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The InChIKey is JVNUOIYOUMQKOE-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-10(22)20-14(8-11-6-12(18)9-13(19)7-11)16-15-4-2-3-5-21(15)17(23)24-16/h6-7,9,14-16H,2-5,8H2,1H3,(H,20,22)/t14-,15-,16-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide?
N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 338.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-1-yl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 58622434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).