tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H36ClF2N7O3 — CID 166138917

About tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166138917) has the molecular formula C28H36ClF2N7O3 and a molecular weight of 592.09 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166138917
• Molecular Formula: C28H36ClF2N7O3
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.25
• IUPAC Name: tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1C1=NCCN1C(Cl)=C3F)C2
• InChI: InChI=1S/C28H36ClF2N7O3/c1-27(2,3)41-26(39)38-17-5-6-18(38)14-35(13-17)24-19-21(20(31)22(29)37-10-8-32-23(19)37)33-25(34-24)40-15-28-7-4-9-36(28)12-16(30)11-28/h16-18H,4-15H2,1-3H3/t16-,17-,18+,28+/m1/s1
• InChIKey: WZUBUYIKKMKUOH-DNSULAHJSA-N
• XLogP: 3.93
• TPSA: 86.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166138917) is tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1C1=NCCN1C(Cl)=C3F)C2.

What is the InChIKey of tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WZUBUYIKKMKUOH-DNSULAHJSA-N. The full InChI is InChI=1S/C28H36ClF2N7O3/c1-27(2,3)41-26(39)38-17-5-6-18(38)14-35(13-17)24-19-21(20(31)22(29)37-10-8-32-23(19)37)33-25(34-24)40-15-28-7-4-9-36(28)12-16(30)11-28/h16-18H,4-15H2,1-3H3/t16-,17-,18+,28+/m1/s1.

What are the key properties of tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 592.09 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[7-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-13-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166138917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).