tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate

C28H33ClF2N6O4 — CID 167196560

About tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate

tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate (PubChem CID 167196560) has the molecular formula C28H33ClF2N6O4 and a molecular weight of 591.06 g/mol. Its IUPAC name is tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate
• PubChem CID: 167196560
• Molecular Formula: C28H33ClF2N6O4
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.22
• IUPAC Name: tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate
• SMILES: CC(C)(C)OC(=O)C12C[C@H]3CN4c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc6c(F)c(Cl)nc(c56)OC[C@@H]4[C@@H](C1)N32
• InChI: InChI=1S/C28H33ClF2N6O4/c1-26(2,3)41-24(38)28-8-15-11-36-17(16(9-28)37(15)28)12-39-23-18-20(19(31)21(29)33-23)32-25(34-22(18)36)40-13-27-5-4-6-35(27)10-14(30)7-27/h14-17H,4-13H2,1-3H3/t14-,15+,16-,17-,27+,28?/m1/s1
• InChIKey: XFSONMLMURBRAC-HPKFOSKBSA-N
• XLogP: 3.28
• TPSA: 93.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?

The IUPAC name of tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate (CID 167196560) is tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate.

What is the SMILES notation for tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?

The canonical SMILES for tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate is CC(C)(C)OC(=O)C12C[C@H]3CN4c5nc(OC[C@@]67CCCN6C[C@H](F)C7)nc6c(F)c(Cl)nc(c56)OC[C@@H]4[C@@H](C1)N32.

What is the InChIKey of tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?

The InChIKey is XFSONMLMURBRAC-HPKFOSKBSA-N. The full InChI is InChI=1S/C28H33ClF2N6O4/c1-26(2,3)41-24(38)28-8-15-11-36-17(16(9-28)37(15)28)12-39-23-18-20(19(31)21(29)33-23)32-25(34-22(18)36)40-13-27-5-4-6-35(27)10-14(30)7-27/h14-17H,4-13H2,1-3H3/t14-,15+,16-,17-,27+,28?/m1/s1.

What are the key properties of tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate?

tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate has a molecular weight of 591.06 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,8R,9S)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,5,13,17,19-pentazahexacyclo[10.7.1.14,6.02,9.05,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-6-carboxylate is sourced from PubChem (CID 167196560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).