tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)

C78H105ClN24O16 — CID 158707590

IUPACtert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.CC(C)(C)OC(=O)N1CC2CCNC2C1.CN1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.CN1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.O=[N+]([O-])c1cccc(Cl)n1.O=[N+]([O-])c1cccc(N2CCC3CNCC32)n1.O=[N+]([O-])c1cccc(N2CCC3CNCC32)n1
InChIInChI=1S/C16H22N4O4.2C12H16N4O2.2C11H14N4O2.C11H20N2O2.C5H3ClN2O2/c1-16(2,3)24-15(21)18-9-11-7-8-19(12(11)10-18)13-5-4-6-14(17-13)20(22)23;2*1-14-7-9-5-6-15(10(9)8-14)11-3-2-4-12(13-11)16(17)18;2*16-15(17)11-3-1-2-10(13-11)14-5-4-8-6-12-7-9(8)14;1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13;6-4-2-1-3-5(7-4)8(9)10/h4-6,11-12H,7-10H2,1-3H3;2*2-4,9-10H,5-8H2,1H3;2*1-3,8-9,12H,4-7H2;8-9,12H,4-7H2,1-3H3;1-3H
InChIKeyIIHSLHKJSISVGR-UHFFFAOYSA-N
MW1670.30 g/mol
LogP9.13
Rot. Bonds11

About tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)

tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole) (PubChem CID 158707590) has the molecular formula C78H105ClN24O16 and a molecular weight of 1670.30 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole).

Molecular Properties

Compound Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)
PubChem CID158707590
Molecular FormulaC78H105ClN24O16
Molecular Weight1670.30 g/mol
Exact Mass1668.78
IUPAC Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.CC(C)(C)OC(=O)N1CC2CCNC2C1.CN1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.CN1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.O=[N+]([O-])c1cccc(Cl)n1.O=[N+]([O-])c1cccc(N2CCC3CNCC32)n1.O=[N+]([O-])c1cccc(N2CCC3CNCC32)n1
InChIInChI=1S/C16H22N4O4.2C12H16N4O2.2C11H14N4O2.C11H20N2O2.C5H3ClN2O2/c1-16(2,3)24-15(21)18-9-11-7-8-19(12(11)10-18)13-5-4-6-14(17-13)20(22)23;2*1-14-7-9-5-6-15(10(9)8-14)11-3-2-4-12(13-11)16(17)18;2*16-15(17)11-3-1-2-10(13-11)14-5-4-8-6-12-7-9(8)14;1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13;6-4-2-1-3-5(7-4)8(9)10/h4-6,11-12H,7-10H2,1-3H3;2*2-4,9-10H,5-8H2,1H3;2*1-3,8-9,12H,4-7H2;8-9,12H,4-7H2,1-3H3;1-3H
InChIKeyIIHSLHKJSISVGR-UHFFFAOYSA-N
XLogP9.13
TPSA454.03 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds11
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.30
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole) with MolForge

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Related Compounds

tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate
CID 156652297
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
CID 167551489
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;1H-pyrrole-2-carboxylic acid
CID 68761500
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 1-[6-[(2-methylphenyl)methylcarbamoyl]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 67265814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)?
The IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole) (CID 158707590) is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole).
What is the SMILES notation for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)?
The canonical SMILES for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole) is CC(C)(C)OC(=O)N1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.CC(C)(C)OC(=O)N1CC2CCNC2C1.CN1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.CN1CC2CCN(c3cccc([N+](=O)[O-])n3)C2C1.O=[N+]([O-])c1cccc(Cl)n1.O=[N+]([O-])c1cccc(N2CCC3CNCC32)n1.O=[N+]([O-])c1cccc(N2CCC3CNCC32)n1.
What is the InChIKey of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)?
The InChIKey is IIHSLHKJSISVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4.2C12H16N4O2.2C11H14N4O2.C11H20N2O2.C5H3ClN2O2/c1-16(2,3)24-15(21)18-9-11-7-8-19(12(11)10-18)13-5-4-6-14(17-13)20(22)23;2*1-14-7-9-5-6-15(10(9)8-14)11-3-2-4-12(13-11)16(17)18;2*16-15(17)11-3-1-2-10(13-11)14-5-4-8-6-12-7-9(8)14;1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13;6-4-2-1-3-5(7-4)8(9)10/h4-6,11-12H,7-10H2,1-3H3;2*2-4,9-10H,5-8H2,1H3;2*1-3,8-9,12H,4-7H2;8-9,12H,4-7H2,1-3H3;1-3H.
What are the key properties of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole)?
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole) has a molecular weight of 1670.30 g/mol, XLogP of 9.13, 11 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate;tert-butyl 1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate;2-chloro-6-nitropyridine;bis(5-methyl-1-(6-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole);bis(1-(6-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole) is sourced from PubChem (CID 158707590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).