tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C29H37F2N5O4 — CID 167187716

About tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 167187716) has the molecular formula C29H37F2N5O4 and a molecular weight of 557.64 g/mol. Its IUPAC name is tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 167187716
• Molecular Formula: C29H37F2N5O4
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.28
• IUPAC Name: tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: Cc1cc2c3c(nc(OC[C@]45CCCN4C[C@@H](F)C5)nc3c1F)N1C[C@@H]3CC[C@@H]([C@H]1CO2)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H37F2N5O4/c1-16-10-21-22-24(23(16)31)32-26(39-15-29-8-5-9-34(29)12-17(30)11-29)33-25(22)35-13-18-6-7-19(20(35)14-38-21)36(18)27(37)40-28(2,3)4/h10,17-20H,5-9,11-15H2,1-4H3/t17-,18-,19-,20+,29+/m0/s1
• InChIKey: AUMOXGGGRRACQF-DYCLUFKZSA-N
• XLogP: 4.38
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 167187716) is tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is Cc1cc2c3c(nc(OC[C@]45CCCN4C[C@@H](F)C5)nc3c1F)N1C[C@@H]3CC[C@@H]([C@H]1CO2)N3C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is AUMOXGGGRRACQF-DYCLUFKZSA-N. The full InChI is InChI=1S/C29H37F2N5O4/c1-16-10-21-22-24(23(16)31)32-26(39-15-29-8-5-9-34(29)12-17(30)11-29)33-25(22)35-13-18-6-7-19(20(35)14-38-21)36(18)27(37)40-28(2,3)4/h10,17-20H,5-9,11-15H2,1-4H3/t17-,18-,19-,20+,29+/m0/s1.

What are the key properties of tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 557.64 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,7S,8S)-14-fluoro-17-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 167187716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).