methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate

C17H16N2O6 — CID 6595687

IUPACmethyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C17H16N2O6/c1-25-17(22)11-5-4-10(19(23)24)7-12(11)18-15(20)13-8-2-3-9(6-8)14(13)16(18)21/h4-5,7-9,13-14H,2-3,6H2,1H3/t8-,9-,13-,14-/m0/s1
InChIKeyJMCRGLJKBSCDIB-WBRVRECLSA-N
MW344.32 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate

methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate (PubChem CID 6595687) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
PubChem CID6595687
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C17H16N2O6/c1-25-17(22)11-5-4-10(19(23)24)7-12(11)18-15(20)13-8-2-3-9(6-8)14(13)16(18)21/h4-5,7-9,13-14H,2-3,6H2,1H3/t8-,9-,13-,14-/m0/s1
InChIKeyJMCRGLJKBSCDIB-WBRVRECLSA-N
XLogP1.92
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate
CID 50904632
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-nitrobenzoic acid
CID 2925044
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
(1S,2S,6R,7R)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-nitrophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 28958327
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate?
The IUPAC name of methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate (CID 6595687) is methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate?
The canonical SMILES for methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate?
The InChIKey is JMCRGLJKBSCDIB-WBRVRECLSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-25-17(22)11-5-4-10(19(23)24)7-12(11)18-15(20)13-8-2-3-9(6-8)14(13)16(18)21/h4-5,7-9,13-14H,2-3,6H2,1H3/t8-,9-,13-,14-/m0/s1.
What are the key properties of methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate?
methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate has a molecular weight of 344.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-nitrobenzoate is sourced from PubChem (CID 6595687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).