tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C43H47Cl2F2N3O6 — CID 69189011

About tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69189011) has the molecular formula C43H47Cl2F2N3O6 and a molecular weight of 810.77 g/mol. Its IUPAC name is tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 69189011
• Molecular Formula: C43H47Cl2F2N3O6
• Molecular Weight: 810.77 g/mol
• Exact Mass: 809.28
• IUPAC Name: tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCCCc1ccc(Cl)c(CN(C(=O)C2C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CCC2N3C(=O)OC(C)(C)C)C2CC2)c1
• InChI: InChI=1S/C43H47Cl2F2N3O6/c1-43(2,3)55-42(52)50-29-12-18-37(50)38(41(51)49(28-10-11-28)23-27-20-25(6-5-19-53-4)7-15-33(27)44)32(21-29)26-8-13-30(14-9-26)54-24-31-22-36(48-56-31)39-34(46)16-17-35(47)40(39)45/h7-9,13-17,20,22,28-29,32,37-38H,5-6,10-12,18-19,21,23-24H2,1-4H3/t29-,32?,37?,38?/m0/s1
• InChIKey: ORXOKOLCGPWECW-ZBGJETLCSA-N
• XLogP: 10.15
• TPSA: 94.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.77
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 69189011) is tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCCc1ccc(Cl)c(CN(C(=O)C2C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)C[C@@H]3CCC2N3C(=O)OC(C)(C)C)C2CC2)c1.

What is the InChIKey of tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ORXOKOLCGPWECW-ZBGJETLCSA-N. The full InChI is InChI=1S/C43H47Cl2F2N3O6/c1-43(2,3)55-42(52)50-29-12-18-37(50)38(41(51)49(28-10-11-28)23-27-20-25(6-5-19-53-4)7-15-33(27)44)32(21-29)26-8-13-30(14-9-26)54-24-31-22-36(48-56-31)39-34(46)16-17-35(47)40(39)45/h7-9,13-17,20,22,28-29,32,37-38H,5-6,10-12,18-19,21,23-24H2,1-4H3/t29-,32?,37?,38?/m0/s1.

What are the key properties of tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 810.77 g/mol, XLogP of 10.15, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-3-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69189011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).