(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

C19H20N3O8P — CID 11419525

IUPAC(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
SMILESO=[N+]([O-])c1ccc(OP2(=O)OC[C@H]3CCN(Cc4ccccc4)C[C@@H]3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N3O8P/c23-21(24)16-6-7-18(17(10-16)22(25)26)29-31(27)28-13-15-8-9-20(12-19(15)30-31)11-14-4-2-1-3-5-14/h1-7,10,15,19H,8-9,11-13H2/t15-,19+,31?/m1/s1
InChIKeyUJIPIWIJMFJQEA-WJDHZVMSSA-N
MW449.36 g/mol
LogP3.93
Rot. Bonds6

About (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

(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 (PubChem CID 11419525) has the molecular formula C19H20N3O8P and a molecular weight of 449.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11419525
Molecular FormulaC19H20N3O8P
Molecular Weight449.36 g/mol
Exact Mass449.10
IUPAC Name(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
SMILESO=[N+]([O-])c1ccc(OP2(=O)OC[C@H]3CCN(Cc4ccccc4)C[C@@H]3O2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N3O8P/c23-21(24)16-6-7-18(17(10-16)22(25)26)29-31(27)28-13-15-8-9-20(12-19(15)30-31)11-14-4-2-1-3-5-14/h1-7,10,15,19H,8-9,11-13H2/t15-,19+,31?/m1/s1
InChIKeyUJIPIWIJMFJQEA-WJDHZVMSSA-N
XLogP3.93
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4aS,8aR)-7-benzyl-2-(2,4-dinitrophenoxy)-7-methyl-4,4a,5,6,8,8a-hexahydro-[1,3,2]dioxaphosphinino[4,5-c]pyridin-7-ium 2-oxide
CID 11354006
(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
(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
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
CID 159423186
N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575552
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=[N+]([O-])c1ccc(OP2(=O)OC[C@H]3CCN(Cc4ccccc4)C[C@@H]3O2)c([N+](=O)[O-])c1.
What is the InChIKey of (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?
The InChIKey is UJIPIWIJMFJQEA-WJDHZVMSSA-N. The full InChI is InChI=1S/C19H20N3O8P/c23-21(24)16-6-7-18(17(10-16)22(25)26)29-31(27)28-13-15-8-9-20(12-19(15)30-31)11-14-4-2-1-3-5-14/h1-7,10,15,19H,8-9,11-13H2/t15-,19+,31?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11419525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).