tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride

C56H53ClF4N4O10 — CID 158059043

About tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride

tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride (PubChem CID 158059043) has the molecular formula C56H53ClF4N4O10 and a molecular weight of 1053.50 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride.

Molecular Properties

• Compound Name: tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride
• PubChem CID: 158059043
• Molecular Formula: C56H53ClF4N4O10
• Molecular Weight: 1053.50 g/mol
• Exact Mass: 1052.34
• IUPAC Name: tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride
• SMILES: Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)OC(C)(C)C)c1.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C28H26F2N2O5.C17H20N2O2.C11H7ClF2O3/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20;1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34);5-10H,1-4H3,(H2,18,19);1-2,5H,3-4H2
• InChIKey: FKKOOUHLTIBXSN-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 187.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.50
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?

The IUPAC name of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride (CID 158059043) is tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride.

What is the SMILES notation for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?

The canonical SMILES for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride is Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)OC(C)(C)C)c1.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?

The InChIKey is FKKOOUHLTIBXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O5.C17H20N2O2.C11H7ClF2O3/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20;1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34);5-10H,1-4H3,(H2,18,19);1-2,5H,3-4H2.

What are the key properties of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride?

tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride has a molecular weight of 1053.50 g/mol, XLogP of 12.40, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoate;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride is sourced from PubChem (CID 158059043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).