[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate

C17H21N2O6+ — CID 7298319

IUPAC[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
SMILESC[C@]12CC[C@@]3(C)OCC(COC(=O)c4ccc([N+](=O)[O-])cc4)(CO1)[NH+]23
InChIInChI=1S/C17H20N2O6/c1-15-7-8-16(2)19(15)17(10-24-15,11-25-16)9-23-14(20)12-3-5-13(6-4-12)18(21)22/h3-6H,7-11H2,1-2H3/p+1/t15-,16-/m1/s1
InChIKeyINUNALBSOMANMB-HZPDHXFCSA-O
MW349.36 g/mol
LogP0.66
Rot. Bonds4

About [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate

[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate (PubChem CID 7298319) has the molecular formula C17H21N2O6+ and a molecular weight of 349.36 g/mol. Its IUPAC name is [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
PubChem CID7298319
Molecular FormulaC17H21N2O6+
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
SMILESC[C@]12CC[C@@]3(C)OCC(COC(=O)c4ccc([N+](=O)[O-])cc4)(CO1)[NH+]23
InChIInChI=1S/C17H20N2O6/c1-15-7-8-16(2)19(15)17(10-24-15,11-25-16)9-23-14(20)12-3-5-13(6-4-12)18(21)22/h3-6H,7-11H2,1-2H3/p+1/t15-,16-/m1/s1
InChIKeyINUNALBSOMANMB-HZPDHXFCSA-O
XLogP0.66
TPSA92.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
CID 11302525
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
acetyloxymethyl 4-nitrobenzoate
CID 141015778
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
trimethylsilyl 4-nitrobenzoate
CID 12579305
2-oxobutyl 4-nitrobenzoate
CID 121296257
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
CID 7054309
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935

Frequently Asked Questions

What is the IUPAC name of [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate (CID 7298319) is [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate is C[C@]12CC[C@@]3(C)OCC(COC(=O)c4ccc([N+](=O)[O-])cc4)(CO1)[NH+]23.
What is the InChIKey of [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate?
The InChIKey is INUNALBSOMANMB-HZPDHXFCSA-O. The full InChI is InChI=1S/C17H20N2O6/c1-15-7-8-16(2)19(15)17(10-24-15,11-25-16)9-23-14(20)12-3-5-13(6-4-12)18(21)22/h3-6H,7-11H2,1-2H3/p+1/t15-,16-/m1/s1.
What are the key properties of [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate?
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate has a molecular weight of 349.36 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 7298319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).