(3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]

C19H22FNO — CID 10590276

IUPAC(3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]
SMILESCc1ccc(C2=NOC3(C2)[C@@H]2CC4C[C@H]3CC(F)(C4)C2)cc1
InChIInChI=1S/C19H22FNO/c1-12-2-4-14(5-3-12)17-11-19(22-21-17)15-6-13-7-16(19)10-18(20,8-13)9-15/h2-5,13,15-16H,6-11H2,1H3/t13?,15-,16+,18?,19?
InChIKeyFKKMAMBLLJOYAC-SYASWGIPSA-N
MW299.39 g/mol
LogP4.41
Rot. Bonds1

About (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]

(3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] (PubChem CID 10590276) has the molecular formula C19H22FNO and a molecular weight of 299.39 g/mol. Its IUPAC name is (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane].

Molecular Properties

Compound Name(3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]
PubChem CID10590276
Molecular FormulaC19H22FNO
Molecular Weight299.39 g/mol
Exact Mass299.17
IUPAC Name(3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]
SMILESCc1ccc(C2=NOC3(C2)[C@@H]2CC4C[C@H]3CC(F)(C4)C2)cc1
InChIInChI=1S/C19H22FNO/c1-12-2-4-14(5-3-12)17-11-19(22-21-17)15-6-13-7-16(19)10-18(20,8-13)9-15/h2-5,13,15-16H,6-11H2,1H3/t13?,15-,16+,18?,19?
InChIKeyFKKMAMBLLJOYAC-SYASWGIPSA-N
XLogP4.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
The IUPAC name of (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] (CID 10590276) is (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane].
What is the SMILES notation for (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
The canonical SMILES for (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] is Cc1ccc(C2=NOC3(C2)[C@@H]2CC4C[C@H]3CC(F)(C4)C2)cc1.
What is the InChIKey of (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
The InChIKey is FKKMAMBLLJOYAC-SYASWGIPSA-N. The full InChI is InChI=1S/C19H22FNO/c1-12-2-4-14(5-3-12)17-11-19(22-21-17)15-6-13-7-16(19)10-18(20,8-13)9-15/h2-5,13,15-16H,6-11H2,1H3/t13?,15-,16+,18?,19?.
What are the key properties of (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane]?
(3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] has a molecular weight of 299.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5'R)-1'-fluoro-3-(4-methylphenyl)spiro[4H-1,2-oxazole-5,4'-adamantane] is sourced from PubChem (CID 10590276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).