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

C19H22FN3O5S — CID 171824179

IUPAC1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate
SMILESCS(=O)(=O)N1CCC2(CC(c3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C19H22FN3O5S/c1-29(25,26)23-5-4-19(11-23)7-13(8-19)16-3-2-14(6-17(16)20)22-18(24)27-10-15-9-21-12-28-15/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3,(H,22,24)
InChIKeyAUOKFXXTMKMHDW-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.09
Rot. Bonds5

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

1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate (PubChem CID 171824179) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate
PubChem CID171824179
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate
SMILESCS(=O)(=O)N1CCC2(CC(c3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C19H22FN3O5S/c1-29(25,26)23-5-4-19(11-23)7-13(8-19)16-3-2-14(6-17(16)20)22-18(24)27-10-15-9-21-12-28-15/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3,(H,22,24)
InChIKeyAUOKFXXTMKMHDW-UHFFFAOYSA-N
XLogP3.09
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Oxazol-5-ylmethyl (4-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)-3-fluorophenyl)carbamate
CID 171824014
Oxazol-5-ylmethyl (4-((2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl)methyl)-3-fluorophenyl)carbamate
CID 171824017
Methyl 6-(2-fluoro-4-(((oxazol-5-ylmethoxy)carbonyl)ami-no)benzyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 171824027
Oxazol-5-ylmethyl (3-fluoro-4-((2-(methylsulfonyl)-2-azaspiro[3.3]heptan-6-yl)methyl)phenyl)carbamate
CID 171824072
Methyl 4-(2-fluoro-4-(((oxazol-5-ylmethoxy)carbonyl)ami-no)benzyl)piperidine-1-carboxylate
CID 171824083
Oxazol-5-ylmethyl (4-(2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl)-3-fluorophenyl)carbamate
CID 171824120
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[6-(2-methylpropanoyl)-6-azaspiro[3.4]octan-2-yl]phenyl]carbamate
CID 171824196
Oxazol-5-ylmethyl (4-((2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl)-3-fluorophenyl)carbamate
CID 171824203
Oxazol-5-ylmethyl (3-fluoro-4-((1-(methylsulfonyl)piperidin-4-yl)methyl)phenyl)carbamate
CID 171824228
Oxazol-5-ylmethyl (3-fluoro-4-((6-propionyl-6-azaspiro[3.4]octan-2-yl)methyl)phenyl)carbamate
CID 171824269
Oxazol-5-ylmethyl (3-fluoro-4-((2-propionyl-2-azaspiro[3.3]heptan-6-yl)methyl)phenyl)carbamate
CID 171824281
Oxazol-5-ylmethyl (4-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)phenyl)carbamate
CID 171824308

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate (CID 171824179) is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate is CS(=O)(=O)N1CCC2(CC(c3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate?
The InChIKey is AUOKFXXTMKMHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-29(25,26)23-5-4-19(11-23)7-13(8-19)16-3-2-14(6-17(16)20)22-18(24)27-10-15-9-21-12-28-15/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3,(H,22,24).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate is sourced from PubChem (CID 171824179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).