(2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide

C13H17FNO3P — CID 53360333

IUPAC(2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide
SMILESO=[P@]1(F)OC[C@@H]2CCN(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C13H17FNO3P/c14-19(16)17-10-12-6-7-15(9-13(12)18-19)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+,19+/m0/s1
InChIKeyUDOVYVBTTKIDJP-XEKQOVJPSA-N
MW285.25 g/mol
LogP3.00
Rot. Bonds2

About (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide

(2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide (PubChem CID 53360333) has the molecular formula C13H17FNO3P and a molecular weight of 285.25 g/mol. Its IUPAC name is (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide.

Molecular Properties

Compound Name(2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide
PubChem CID53360333
Molecular FormulaC13H17FNO3P
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name(2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide
SMILESO=[P@]1(F)OC[C@@H]2CCN(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C13H17FNO3P/c14-19(16)17-10-12-6-7-15(9-13(12)18-19)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+,19+/m0/s1
InChIKeyUDOVYVBTTKIDJP-XEKQOVJPSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide with MolForge

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Related Compounds

(2R,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide
CID 53360331
(4aR,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide
CID 11419525
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864
(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
CID 10378994
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
CID 58171508
CID 58171508
(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366737
1-benzyl-4-(1,3-dioxolan-2-yl)piperidine
CID 72714001
5-benzyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 83851213
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
(4aS,8aS)-3,7-dibenzyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazine
CID 10853443
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide?
The IUPAC name of (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide (CID 53360333) is (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide.
What is the SMILES notation for (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide?
The canonical SMILES for (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide is O=[P@]1(F)OC[C@@H]2CCN(Cc3ccccc3)C[C@H]2O1.
What is the InChIKey of (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide?
The InChIKey is UDOVYVBTTKIDJP-XEKQOVJPSA-N. The full InChI is InChI=1S/C13H17FNO3P/c14-19(16)17-10-12-6-7-15(9-13(12)18-19)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+,19+/m0/s1.
What are the key properties of (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide?
(2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide has a molecular weight of 285.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aS)-7-benzyl-2-fluoro-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridine 2-oxide is sourced from PubChem (CID 53360333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).