2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid

C12H15N3O8 — CID 6353983

IUPAC2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid
SMILESCOC(=O)C1=C[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C12H15N3O8/c1-23-10(18)8-2-11(14(19)20)5-12(3-8,15(21)22)7-13(6-11)4-9(16)17/h2H,3-7H2,1H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyQZOXTAZLLLZYAE-VXGBXAGGSA-N
MW329.27 g/mol
LogP-0.69
Rot. Bonds5

About 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid

2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid (PubChem CID 6353983) has the molecular formula C12H15N3O8 and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid
PubChem CID6353983
Molecular FormulaC12H15N3O8
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid
SMILESCOC(=O)C1=C[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]([N+](=O)[O-])(C1)C2
InChIInChI=1S/C12H15N3O8/c1-23-10(18)8-2-11(14(19)20)5-12(3-8,15(21)22)7-13(6-11)4-9(16)17/h2H,3-7H2,1H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyQZOXTAZLLLZYAE-VXGBXAGGSA-N
XLogP-0.69
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene-7-carboxamide
CID 2877904
2-(6-methyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid
CID 3461683
(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
CID 2338478
3-benzyl-1,5-dinitro-3-azabicyclo[3.3.1]nonan-7-one
CID 4177416
2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)-2-(hydroxymethyl)propane-1,3-diol
CID 4307786
4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid
CID 122058481
(1R,5S)-3-(2-bromoethyl)-7-methoxy-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene
CID 7279534
(2S)-2-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butan-1-ol
CID 7270473
methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
CID 88745401
2-[(1S,9S,13S)-1,9-dinitro-8-oxo-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl]acetic acid
CID 40850499
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
CID 133099156

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid (CID 6353983) is 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid is COC(=O)C1=C[C@]2([N+](=O)[O-])CN(CC(=O)O)C[C@@]([N+](=O)[O-])(C1)C2.
What is the InChIKey of 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid?
The InChIKey is QZOXTAZLLLZYAE-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15N3O8/c1-23-10(18)8-2-11(14(19)20)5-12(3-8,15(21)22)7-13(6-11)4-9(16)17/h2H,3-7H2,1H3,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid?
2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid has a molecular weight of 329.27 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-7-methoxycarbonyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]acetic acid is sourced from PubChem (CID 6353983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).