tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate

C61H77Br4N3O18 — CID 161425284

IUPACtert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
SMILESC.COC(=O)c1cc(Br)c(O)c(O)c1C.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCN(C(=O)OC(C)(C)C)C1)O2.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCN(C)C1)O2.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCNC1)O2
InChIInChI=1S/C20H26BrNO6.C16H20BrNO4.C15H18BrNO4.C9H9BrO4.CH4/c1-11-13(17(23)25-6)9-14(21)16-15(11)26-20(5,27-16)12-7-8-22(10-12)18(24)28-19(2,3)4;1-9-11(15(19)20-4)7-12(17)14-13(9)21-16(2,22-14)10-5-6-18(3)8-10;1-8-10(14(18)19-3)6-11(16)13-12(8)20-15(2,21-13)9-4-5-17-7-9;1-4-5(9(13)14-2)3-6(10)8(12)7(4)11;/h9,12H,7-8,10H2,1-6H3;7,10H,5-6,8H2,1-4H3;6,9,17H,4-5,7H2,1-3H3;3,11-12H,1-2H3;1H4
InChIKeyVXGVMQJQKJYPLJ-UHFFFAOYSA-N
MW1459.91 g/mol
LogP12.50
Rot. Bonds7

About tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate

tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate (PubChem CID 161425284) has the molecular formula C61H77Br4N3O18 and a molecular weight of 1459.91 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
PubChem CID161425284
Molecular FormulaC61H77Br4N3O18
Molecular Weight1459.91 g/mol
Exact Mass1455.19
IUPAC Nametert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
SMILESC.COC(=O)c1cc(Br)c(O)c(O)c1C.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCN(C(=O)OC(C)(C)C)C1)O2.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCN(C)C1)O2.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCNC1)O2
InChIInChI=1S/C20H26BrNO6.C16H20BrNO4.C15H18BrNO4.C9H9BrO4.CH4/c1-11-13(17(23)25-6)9-14(21)16-15(11)26-20(5,27-16)12-7-8-22(10-12)18(24)28-19(2,3)4;1-9-11(15(19)20-4)7-12(17)14-13(9)21-16(2,22-14)10-5-6-18(3)8-10;1-8-10(14(18)19-3)6-11(16)13-12(8)20-15(2,21-13)9-4-5-17-7-9;1-4-5(9(13)14-2)3-6(10)8(12)7(4)11;/h9,12H,7-8,10H2,1-6H3;7,10H,5-6,8H2,1-4H3;6,9,17H,4-5,7H2,1-3H3;3,11-12H,1-2H3;1H4
InChIKeyVXGVMQJQKJYPLJ-UHFFFAOYSA-N
XLogP12.50
TPSA245.85 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.91
LogP ≤ 512.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-2,4-dimethyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482029
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
CID 166743816
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 162394078
tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 154468879
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate (CID 161425284) is tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate is C.COC(=O)c1cc(Br)c(O)c(O)c1C.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCN(C(=O)OC(C)(C)C)C1)O2.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCN(C)C1)O2.COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCNC1)O2.
What is the InChIKey of tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
The InChIKey is VXGVMQJQKJYPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO6.C16H20BrNO4.C15H18BrNO4.C9H9BrO4.CH4/c1-11-13(17(23)25-6)9-14(21)16-15(11)26-20(5,27-16)12-7-8-22(10-12)18(24)28-19(2,3)4;1-9-11(15(19)20-4)7-12(17)14-13(9)21-16(2,22-14)10-5-6-18(3)8-10;1-8-10(14(18)19-3)6-11(16)13-12(8)20-15(2,21-13)9-4-5-17-7-9;1-4-5(9(13)14-2)3-6(10)8(12)7(4)11;/h9,12H,7-8,10H2,1-6H3;7,10H,5-6,8H2,1-4H3;6,9,17H,4-5,7H2,1-3H3;3,11-12H,1-2H3;1H4.
What are the key properties of tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate?
tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate has a molecular weight of 1459.91 g/mol, XLogP of 12.50, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)pyrrolidine-1-carboxylate;methane;methyl 5-bromo-3,4-dihydroxy-2-methylbenzoate;methyl 7-bromo-2,4-dimethyl-2-(1-methylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 161425284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).