tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane

C41H60BClF6N4O6 — CID 159082504

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ncccc2C(F)(F)F)CC1.FC(F)(F)c1cccnc1Cl
InChIInChI=1S/C16H28BNO4.C16H19F3N2O2.C6H3ClF3N.C2H6.CH4/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)23-14(22)21-9-6-11(7-10-21)13-12(16(17,18)19)5-4-8-20-13;7-5-4(6(8,9)10)2-1-3-11-5;1-2;/h8H,9-11H2,1-7H3;4-6,8H,7,9-10H2,1-3H3;1-3H;1-2H3;1H4
InChIKeyKBAMQQIVRLMGPR-UHFFFAOYSA-N
MW865.21 g/mol
LogP11.73
Rot. Bonds2

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane (PubChem CID 159082504) has the molecular formula C41H60BClF6N4O6 and a molecular weight of 865.21 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane
PubChem CID159082504
Molecular FormulaC41H60BClF6N4O6
Molecular Weight865.21 g/mol
Exact Mass864.42
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ncccc2C(F)(F)F)CC1.FC(F)(F)c1cccnc1Cl
InChIInChI=1S/C16H28BNO4.C16H19F3N2O2.C6H3ClF3N.C2H6.CH4/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)23-14(22)21-9-6-11(7-10-21)13-12(16(17,18)19)5-4-8-20-13;7-5-4(6(8,9)10)2-1-3-11-5;1-2;/h8H,9-11H2,1-7H3;4-6,8H,7,9-10H2,1-3H3;1-3H;1-2H3;1H4
InChIKeyKBAMQQIVRLMGPR-UHFFFAOYSA-N
XLogP11.73
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.21
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(1E,4Z)-4-fluoro-5-(4-pyridin-2-ylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,4-dien-2-yl]piperidine-1-carboxylate
CID 177852690
Tert-butyl 4-(3-chloro-5-ethenyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
CID 57770468
4-((5-Chloro-3-methyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272320
[4-((5-Chloro-3-methyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino]-butyl]-methyl-carbamic acid tert-butyl ester
CID 67272474
Tert-butyl 4-(3-chloro-5-prop-2-enyl-2-pyridinyl)-4-fluoropiperidine-1-carboxylate
CID 68004018
3-Chloro-4'-fluoro-3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-carboxylic acid tert-butyl ester
CID 68209259
Tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
CID 68886438
Tert-butyl 4-(4-chloropyridin-2-yl)-4-fluoropiperidine-1-carboxylate
CID 71014147
Tert-butyl 4-[5-(3-chloro-4-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate
CID 71199925
Tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate
CID 137423623
Tert-butyl 4-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 144984113
tert-butyl 3-[6-[(E)-2-chloro-2-(2-methyl-3-pyridinyl)ethenyl]-1,1-difluoro-7-methyloct-6-enyl]pyrrolidine-1-carboxylate
CID 146430754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane (CID 159082504) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane is C.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2ncccc2C(F)(F)F)CC1.FC(F)(F)c1cccnc1Cl.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane?
The InChIKey is KBAMQQIVRLMGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO4.C16H19F3N2O2.C6H3ClF3N.C2H6.CH4/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)23-14(22)21-9-6-11(7-10-21)13-12(16(17,18)19)5-4-8-20-13;7-5-4(6(8,9)10)2-1-3-11-5;1-2;/h8H,9-11H2,1-7H3;4-6,8H,7,9-10H2,1-3H3;1-3H;1-2H3;1H4.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane has a molecular weight of 865.21 g/mol, XLogP of 11.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane is sourced from PubChem (CID 159082504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).