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

C15H18FNO3 — CID 15199277

IUPAC(3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-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(C)F
InChIInChI=1S/C15H18FNO3/c1-10-12-13(15(2,16)9-19-14(12)18)17(20-10)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12-,13+,15-/m1/s1
InChIKeyAGKCRHDHYCABSG-IKVITTDRSA-N
MW279.31 g/mol
LogP2.09
Rot. Bonds2

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

(3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one (PubChem CID 15199277) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
PubChem CID15199277
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-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(C)F
InChIInChI=1S/C15H18FNO3/c1-10-12-13(15(2,16)9-19-14(12)18)17(20-10)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12-,13+,15-/m1/s1
InChIKeyAGKCRHDHYCABSG-IKVITTDRSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(3S,3aR,7S,7aR)-1,7-dibenzyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one
CID 15199278
(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
ethyl (3S,4S,5R)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 102101131
methyl (4S)-2-benzyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1,2-oxazolidine-4-carboxylate
CID 353475
Methyl 2-benzyl-3-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5-methyl-1,2-oxazolidine-4-carboxylate
CID 14796044
Methyl 2-benzyl-5-methyl-3-[1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazolidine-4-carboxylate
CID 14796049
(3S)-3-(2-methyl-1-propan-2-yloxypropan-2-yl)-2-[(1S)-1-phenylethyl]-1,2-oxazolidin-5-one
CID 140239681
Methyl 2-benzyl-5-methyl-3-[1-(2-methyloxan-2-yl)oxyethyl]-1,2-oxazolidine-4-carboxylate
CID 145807252
Methyl 2-benzyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1,2-oxazolidine-4-carboxylate
CID 4434737

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
The IUPAC name of (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one (CID 15199277) is (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one.
What is the SMILES notation for (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
The canonical SMILES for (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-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(C)F.
What is the InChIKey of (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
The InChIKey is AGKCRHDHYCABSG-IKVITTDRSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10-12-13(15(2,16)9-19-14(12)18)17(20-10)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12-,13+,15-/m1/s1.
What are the key properties of (3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one?
(3R,3aS,7S,7aS)-1-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one has a molecular weight of 279.31 g/mol, XLogP of 2.09, 2 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-benzyl-7-fluoro-3,7-dimethyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one is sourced from PubChem (CID 15199277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).