(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one

C21H22FNO3 — CID 15199279

IUPAC(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
SMILESC[C@H]1ON(Cc2ccccc2)[C@H]2[C@@H]1C(=O)OC[C@]2(F)Cc1ccccc1
InChIInChI=1S/C21H22FNO3/c1-15-18-19(23(26-15)13-17-10-6-3-7-11-17)21(22,14-25-20(18)24)12-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3/t15-,18-,19+,21-/m1/s1
InChIKeyWVSCLNCBARFIGC-KBMWQNTOSA-N
MW355.41 g/mol
LogP3.31
Rot. Bonds4

About (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one

(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one (PubChem CID 15199279) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
PubChem CID15199279
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
SMILESC[C@H]1ON(Cc2ccccc2)[C@H]2[C@@H]1C(=O)OC[C@]2(F)Cc1ccccc1
InChIInChI=1S/C21H22FNO3/c1-15-18-19(23(26-15)13-17-10-6-3-7-11-17)21(22,14-25-20(18)24)12-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3/t15-,18-,19+,21-/m1/s1
InChIKeyWVSCLNCBARFIGC-KBMWQNTOSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-(diphenylmethyl)-3-[4-(trifluoromethyl)phenyl]isoxazolidine-4-carboxylate
CID 129842455
(3R,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 9965552
ethyl (3R,4R)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 10979848
ethyl (3R,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11056031
methyl (3S,4S,5R)-3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11067202
(3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 101359341
(4s,5r)-2-Benzyl-5-ethyl-4-formyl-3-phenylisoxazolidine
CID 129734328
(4s,5r)-2-Benzyl-4-formyl-3-phenyl-5-propylisoxazolidine
CID 129734333
methyl (3R,4S,5R)-3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 134985452
(3R,3aS,7S,7aS)-1-benzyl-7-ethyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 10935246
(3S,3aR,7S,7aR)-1-benzyl-7-ethyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 11077220
(3S,3aR,7S,7aR)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 15199276

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
The IUPAC name of (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one (CID 15199279) is (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one.
What is the SMILES notation for (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
The canonical SMILES for (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one is C[C@H]1ON(Cc2ccccc2)[C@H]2[C@@H]1C(=O)OC[C@]2(F)Cc1ccccc1.
What is the InChIKey of (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
The InChIKey is WVSCLNCBARFIGC-KBMWQNTOSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-15-18-19(23(26-15)13-17-10-6-3-7-11-17)21(22,14-25-20(18)24)12-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3/t15-,18-,19+,21-/m1/s1.
What are the key properties of (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
(3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one has a molecular weight of 355.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7S,7aS)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one is sourced from PubChem (CID 15199279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).