(4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide

C14H20FNO3P+ — CID 11362892

IUPAC(4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide
SMILESC[N+]1(Cc2ccccc2)CCC[C@@H]2OP(=O)(F)OC[C@H]21
InChIInChI=1S/C14H20FNO3P/c1-16(10-12-6-3-2-4-7-12)9-5-8-14-13(16)11-18-20(15,17)19-14/h2-4,6-7,13-14H,5,8-11H2,1H3/q+1/t13-,14+,16?,20?/m1/s1
InChIKeyGPBQULBOJOGOJK-DBTHTNCCSA-N
MW300.29 g/mol
LogP3.29
Rot. Bonds2

About (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide

(4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide (PubChem CID 11362892) has the molecular formula C14H20FNO3P+ and a molecular weight of 300.29 g/mol. Its IUPAC name is (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide.

Molecular Properties

Compound Name(4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide
PubChem CID11362892
Molecular FormulaC14H20FNO3P+
Molecular Weight300.29 g/mol
Exact Mass300.12
IUPAC Name(4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide
SMILESC[N+]1(Cc2ccccc2)CCC[C@@H]2OP(=O)(F)OC[C@H]21
InChIInChI=1S/C14H20FNO3P/c1-16(10-12-6-3-2-4-7-12)9-5-8-14-13(16)11-18-20(15,17)19-14/h2-4,6-7,13-14H,5,8-11H2,1H3/q+1/t13-,14+,16?,20?/m1/s1
InChIKeyGPBQULBOJOGOJK-DBTHTNCCSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide?
The IUPAC name of (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide (CID 11362892) is (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide.
What is the SMILES notation for (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide?
The canonical SMILES for (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide is C[N+]1(Cc2ccccc2)CCC[C@@H]2OP(=O)(F)OC[C@H]21.
What is the InChIKey of (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide?
The InChIKey is GPBQULBOJOGOJK-DBTHTNCCSA-N. The full InChI is InChI=1S/C14H20FNO3P/c1-16(10-12-6-3-2-4-7-12)9-5-8-14-13(16)11-18-20(15,17)19-14/h2-4,6-7,13-14H,5,8-11H2,1H3/q+1/t13-,14+,16?,20?/m1/s1.
What are the key properties of (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide?
(4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide has a molecular weight of 300.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide is sourced from PubChem (CID 11362892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).