tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H41BrClFN6O5 — CID 175837359

About tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175837359) has the molecular formula C31H41BrClFN6O5 and a molecular weight of 712.06 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175837359
• Molecular Formula: C31H41BrClFN6O5
• Molecular Weight: 712.06 g/mol
• Exact Mass: 710.20
• IUPAC Name: tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(C)C(=O)OCC1CCC2(COc3nc(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)c4cc(Cl)c(Br)c(F)c4n3)CCCN12
• InChI: InChI=1S/C31H41BrClFN6O5/c1-30(2,3)45-29(42)40-18-7-8-19(40)15-38(14-18)26-21-13-22(33)23(32)24(34)25(21)35-27(36-26)44-17-31-10-6-12-39(31)20(9-11-31)16-43-28(41)37(4)5/h13,18-20H,6-12,14-17H2,1-5H3/t18-,19+,20?,31?
• InChIKey: CAFMVPUBNMZTMS-JYILLVSYSA-N
• XLogP: 5.85
• TPSA: 100.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.06
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175837359) is tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)C(=O)OCC1CCC2(COc3nc(N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)c4cc(Cl)c(Br)c(F)c4n3)CCCN12.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is CAFMVPUBNMZTMS-JYILLVSYSA-N. The full InChI is InChI=1S/C31H41BrClFN6O5/c1-30(2,3)45-29(42)40-18-7-8-19(40)15-38(14-18)26-21-13-22(33)23(32)24(34)25(21)35-27(36-26)44-17-31-10-6-12-39(31)20(9-11-31)16-43-28(41)37(4)5/h13,18-20H,6-12,14-17H2,1-5H3/t18-,19+,20?,31?.

What are the key properties of tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 712.06 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-bromo-6-chloro-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175837359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).