tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C35H47BClN5O6 — CID 164943254

About tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 164943254) has the molecular formula C35H47BClN5O6 and a molecular weight of 680.06 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 164943254
• Molecular Formula: C35H47BClN5O6
• Molecular Weight: 680.06 g/mol
• Exact Mass: 679.33
• IUPAC Name: tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(B5OC(C)(C)C(C)(C)O5)cc4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C35H47BClN5O6/c1-20-15-35(12-9-13-40(35)16-20)19-45-30-38-23-14-22(36-47-33(5,6)34(7,8)48-36)27(37)28-26(23)29(39-30)41-17-21-10-11-24(25(41)18-44-28)42(21)31(43)46-32(2,3)4/h14,21,24-25H,1,9-13,15-19H2,2-8H3/t21-,24+,25-,35+/m1/s1
• InChIKey: PCXYWFWZJYJFJL-XYYCEWQOSA-N
• XLogP: 5.10
• TPSA: 98.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.06
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 164943254) is tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(B5OC(C)(C)C(C)(C)O5)cc4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is PCXYWFWZJYJFJL-XYYCEWQOSA-N. The full InChI is InChI=1S/C35H47BClN5O6/c1-20-15-35(12-9-13-40(35)16-20)19-45-30-38-23-14-22(36-47-33(5,6)34(7,8)48-36)27(37)28-26(23)29(39-30)41-17-21-10-11-24(25(41)18-44-28)42(21)31(43)46-32(2,3)4/h14,21,24-25H,1,9-13,15-19H2,2-8H3/t21-,24+,25-,35+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 680.06 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S)-12-chloro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 164943254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).