tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate

C31H35ClF3N7O4 — CID 171756651

About tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 171756651) has the molecular formula C31H35ClF3N7O4 and a molecular weight of 662.11 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate
• PubChem CID: 171756651
• Molecular Formula: C31H35ClF3N7O4
• Molecular Weight: 662.11 g/mol
• Exact Mass: 661.24
• IUPAC Name: tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate
• SMILES: C[C@H](c1cccnc1NC(=O)OC(C)(C)C)N1CCOc2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@]4(CC4(F)F)C5)nc1c23
• InChI: InChI=1S/C31H35ClF3N7O4/c1-17(18-7-5-9-36-23(18)39-27(43)46-28(2,3)4)42-11-12-44-25-19-21(20(33)22(32)38-25)37-26(40-24(19)42)45-16-30-8-6-10-41(30)15-29(13-30)14-31(29,34)35/h5,7,9,17H,6,8,10-16H2,1-4H3,(H,36,39,43)/t17-,29-,30+/m1/s1
• InChIKey: KAWAGMNBTVJUKM-MZOHGLOKSA-N
• XLogP: 6.16
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.11
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
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 N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate (CID 171756651) is tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate is C[C@H](c1cccnc1NC(=O)OC(C)(C)C)N1CCOc2nc(Cl)c(F)c3nc(OC[C@@]45CCCN4C[C@]4(CC4(F)F)C5)nc1c23.

What is the InChIKey of tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

The InChIKey is KAWAGMNBTVJUKM-MZOHGLOKSA-N. The full InChI is InChI=1S/C31H35ClF3N7O4/c1-17(18-7-5-9-36-23(18)39-27(43)46-28(2,3)4)42-11-12-44-25-19-21(20(33)22(32)38-25)37-26(40-24(19)42)45-16-30-8-6-10-41(30)15-29(13-30)14-31(29,34)35/h5,7,9,17H,6,8,10-16H2,1-4H3,(H,36,39,43)/t17-,29-,30+/m1/s1.

What are the key properties of tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate?

tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 662.11 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171756651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).