tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid

C83H80BrCl6N9O15 — CID 160810580

About tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid

tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid (PubChem CID 160810580) has the molecular formula C83H80BrCl6N9O15 and a molecular weight of 1736.22 g/mol. Its IUPAC name is tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
• PubChem CID: 160810580
• Molecular Formula: C83H80BrCl6N9O15
• Molecular Weight: 1736.22 g/mol
• Exact Mass: 1731.31
• IUPAC Name: tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(Br)nc1.CC(C)(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1.O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1.O=C1N[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)[C@H]1C2
• InChI: InChI=1S/C29H29Cl2N3O5.C25H21Cl2N3O5.C19H18Cl2N2O3.C10H12BrNO2/c1-29(2,3)38-28(36)16-9-10-23(32-13-16)34-17-11-18(27(34)35)22(12-17)37-14-19-25(33-39-26(19)15-7-8-15)24-20(30)5-4-6-21(24)31;26-17-2-1-3-18(27)21(17)22-16(23(35-29-22)12-4-5-12)11-34-19-9-14-8-15(19)24(31)30(14)20-7-6-13(10-28-20)25(32)33;20-13-2-1-3-14(21)16(13)17-12(18(26-23-17)9-4-5-9)8-25-15-7-10-6-11(15)19(24)22-10;1-10(2,3)14-9(13)7-4-5-8(11)12-6-7/h4-6,9-10,13,15,17-18,22H,7-8,11-12,14H2,1-3H3;1-3,6-7,10,12,14-15,19H,4-5,8-9,11H2,(H,32,33);1-3,9-11,15H,4-8H2,(H,22,24);4-6H,1-3H3/t17-,18+,22+;14-,15+,19+;10-,11+,15+;/m000./s1
• InChIKey: SEGOTGYNAXKZRW-CQBCMNTOSA-N
• XLogP: 19.04
• TPSA: 304.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.22
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid (CID 160810580) is tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)c1ccc(Br)nc1.CC(C)(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1.O=C(O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1.O=C1N[C@@H]2C[C@@H](OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)[C@H]1C2.

What is the InChIKey of tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

The InChIKey is SEGOTGYNAXKZRW-CQBCMNTOSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5.C25H21Cl2N3O5.C19H18Cl2N2O3.C10H12BrNO2/c1-29(2,3)38-28(36)16-9-10-23(32-13-16)34-17-11-18(27(34)35)22(12-17)37-14-19-25(33-39-26(19)15-7-8-15)24-20(30)5-4-6-21(24)31;26-17-2-1-3-18(27)21(17)22-16(23(35-29-22)12-4-5-12)11-34-19-9-14-8-15(19)24(31)30(14)20-7-6-13(10-28-20)25(32)33;20-13-2-1-3-14(21)16(13)17-12(18(26-23-17)9-4-5-9)8-25-15-7-10-6-11(15)19(24)22-10;1-10(2,3)14-9(13)7-4-5-8(11)12-6-7/h4-6,9-10,13,15,17-18,22H,7-8,11-12,14H2,1-3H3;1-3,6-7,10,12,14-15,19H,4-5,8-9,11H2,(H,32,33);1-3,9-11,15H,4-8H2,(H,22,24);4-6H,1-3H3/t17-,18+,22+;14-,15+,19+;10-,11+,15+;/m000./s1.

What are the key properties of tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid has a molecular weight of 1736.22 g/mol, XLogP of 19.04, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromopyridine-3-carboxylate;tert-butyl 6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one;6-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 160810580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).