1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate

C22H26FN3O4 — CID 171824269

IUPAC1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate
SMILESCCC(=O)N1CCC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C22H26FN3O4/c1-2-20(27)26-6-5-22(13-26)9-15(10-22)7-16-3-4-17(8-19(16)23)25-21(28)29-12-18-11-24-14-30-18/h3-4,8,11,14-15H,2,5-7,9-10,12-13H2,1H3,(H,25,28)
InChIKeyXMYPURYZCTZCDI-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.14
Rot. Bonds6

About 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate

1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate (PubChem CID 171824269) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate
PubChem CID171824269
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate
SMILESCCC(=O)N1CCC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C22H26FN3O4/c1-2-20(27)26-6-5-22(13-26)9-15(10-22)7-16-3-4-17(8-19(16)23)25-21(28)29-12-18-11-24-14-30-18/h3-4,8,11,14-15H,2,5-7,9-10,12-13H2,1H3,(H,25,28)
InChIKeyXMYPURYZCTZCDI-UHFFFAOYSA-N
XLogP4.14
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate (CID 171824269) is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate is CCC(=O)N1CCC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate?
The InChIKey is XMYPURYZCTZCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-2-20(27)26-6-5-22(13-26)9-15(10-22)7-16-3-4-17(8-19(16)23)25-21(28)29-12-18-11-24-14-30-18/h3-4,8,11,14-15H,2,5-7,9-10,12-13H2,1H3,(H,25,28).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate has a molecular weight of 415.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(6-propanoyl-6-azaspiro[3.4]octan-2-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 171824269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).