tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate

C54H75N9O15 — CID 167545695

IUPACtert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3ccc([N+](=O)[O-])c(O)c3)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc([N+](=O)[O-])c(O)c3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2N(c3ccc([N+](=O)[O-])c(O)c3)CCC[C@@]2(C)C1
InChIInChI=1S/C19H27N3O5.C18H25N3O5.C17H23N3O5/c1-18(2,3)27-17(24)20-11-16-19(4,12-20)8-5-9-21(16)13-6-7-14(22(25)26)15(23)10-13;1-18(2,3)26-17(23)20-8-4-5-12-10-19(11-15(12)20)13-6-7-14(21(24)25)16(22)9-13;1-17(2,3)25-16(22)19-9-11-7-18(8-12(11)10-19)13-4-5-14(20(23)24)15(21)6-13/h6-7,10,16,23H,5,8-9,11-12H2,1-4H3;6-7,9,12,15,22H,4-5,8,10-11H2,1-3H3;4-6,11-12,21H,7-10H2,1-3H3/t16-,19+;12-,15+;11-,12+/m11./s1
InChIKeyBTLJWRUDIDTBHN-QUTQLXAGSA-N
MW1090.24 g/mol
LogP9.27
Rot. Bonds6

About tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 167545695) has the molecular formula C54H75N9O15 and a molecular weight of 1090.24 g/mol. Its IUPAC name is tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID167545695
Molecular FormulaC54H75N9O15
Molecular Weight1090.24 g/mol
Exact Mass1089.54
IUPAC Nametert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3ccc([N+](=O)[O-])c(O)c3)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc([N+](=O)[O-])c(O)c3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2N(c3ccc([N+](=O)[O-])c(O)c3)CCC[C@@]2(C)C1
InChIInChI=1S/C19H27N3O5.C18H25N3O5.C17H23N3O5/c1-18(2,3)27-17(24)20-11-16-19(4,12-20)8-5-9-21(16)13-6-7-14(22(25)26)15(23)10-13;1-18(2,3)26-17(23)20-8-4-5-12-10-19(11-15(12)20)13-6-7-14(21(24)25)16(22)9-13;1-17(2,3)25-16(22)19-9-11-7-18(8-12(11)10-19)13-4-5-14(20(23)24)15(21)6-13/h6-7,10,16,23H,5,8-9,11-12H2,1-4H3;6-7,9,12,15,22H,4-5,8,10-11H2,1-3H3;4-6,11-12,21H,7-10H2,1-3H3/t16-,19+;12-,15+;11-,12+/m11./s1
InChIKeyBTLJWRUDIDTBHN-QUTQLXAGSA-N
XLogP9.27
TPSA288.45 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.24
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
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 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
5-(3,3-difluoropyrrolidin-1-yl)-2-nitrophenol
CID 168511371
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 167545695) is tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3ccc([N+](=O)[O-])c(O)c3)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc([N+](=O)[O-])c(O)c3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2N(c3ccc([N+](=O)[O-])c(O)c3)CCC[C@@]2(C)C1.
What is the InChIKey of tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is BTLJWRUDIDTBHN-QUTQLXAGSA-N. The full InChI is InChI=1S/C19H27N3O5.C18H25N3O5.C17H23N3O5/c1-18(2,3)27-17(24)20-11-16-19(4,12-20)8-5-9-21(16)13-6-7-14(22(25)26)15(23)10-13;1-18(2,3)26-17(23)20-8-4-5-12-10-19(11-15(12)20)13-6-7-14(21(24)25)16(22)9-13;1-17(2,3)25-16(22)19-9-11-7-18(8-12(11)10-19)13-4-5-14(20(23)24)15(21)6-13/h6-7,10,16,23H,5,8-9,11-12H2,1-4H3;6-7,9,12,15,22H,4-5,8,10-11H2,1-3H3;4-6,11-12,21H,7-10H2,1-3H3/t16-,19+;12-,15+;11-,12+/m11./s1.
What are the key properties of tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 1090.24 g/mol, XLogP of 9.27, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aR)-6-(3-hydroxy-4-nitrophenyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(3-hydroxy-4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (4aS,7aS)-1-(3-hydroxy-4-nitrophenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 167545695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).