(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

C16H20FNO3 — CID 10935246

IUPAC(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
SMILESCC[C@@]1(F)COC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)O[C@@H]2C
InChIInChI=1S/C16H20FNO3/c1-3-16(17)10-20-15(19)13-11(2)21-18(14(13)16)9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11-,13-,14+,16-/m1/s1
InChIKeyNNIUHESMLYMOEZ-OEYIWLLWSA-N
MW293.34 g/mol
LogP2.48
Rot. Bonds3

About (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

(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 (PubChem CID 10935246) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10935246
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(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
SMILESCC[C@@]1(F)COC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)O[C@@H]2C
InChIInChI=1S/C16H20FNO3/c1-3-16(17)10-20-15(19)13-11(2)21-18(14(13)16)9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11-,13-,14+,16-/m1/s1
InChIKeyNNIUHESMLYMOEZ-OEYIWLLWSA-N
XLogP2.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
methyl (3R,4S,5R)-3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 134985452
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(F)COC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)O[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is NNIUHESMLYMOEZ-OEYIWLLWSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-16(17)10-20-15(19)13-11(2)21-18(14(13)16)9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11-,13-,14+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 293.34 g/mol, XLogP of 2.48, 3 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-ethyl-7-fluoro-3-methyl-3,3a,6,7a-tetrahydropyrano[4,3-c][1,2]oxazol-4-one is sourced from PubChem (CID 10935246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).