1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate

C21H24FN3O4 — CID 171824281

IUPAC1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate
SMILESCCC(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C21H24FN3O4/c1-2-19(26)25-11-21(12-25)7-14(8-21)5-15-3-4-16(6-18(15)22)24-20(27)28-10-17-9-23-13-29-17/h3-4,6,9,13-14H,2,5,7-8,10-12H2,1H3,(H,24,27)
InChIKeyKINJYMIFCUKKGX-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.75
Rot. Bonds6

About 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate

1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate (PubChem CID 171824281) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate
PubChem CID171824281
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate
SMILESCCC(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C21H24FN3O4/c1-2-19(26)25-11-21(12-25)7-14(8-21)5-15-3-4-16(6-18(15)22)24-20(27)28-10-17-9-23-13-29-17/h3-4,6,9,13-14H,2,5,7-8,10-12H2,1H3,(H,24,27)
InChIKeyKINJYMIFCUKKGX-UHFFFAOYSA-N
XLogP3.75
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.75
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-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate (CID 171824281) is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate is CCC(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
The InChIKey is KINJYMIFCUKKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-2-19(26)25-11-21(12-25)7-14(8-21)5-15-3-4-16(6-18(15)22)24-20(27)28-10-17-9-23-13-29-17/h3-4,6,9,13-14H,2,5,7-8,10-12H2,1H3,(H,24,27).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate has a molecular weight of 401.44 g/mol, XLogP of 3.75, 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-[(2-propanoyl-2-azaspiro[3.3]heptan-6-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 171824281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).