tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate

C33H38F2N6O9S — CID 87545560

About tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate

tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate (PubChem CID 87545560) has the molecular formula C33H38F2N6O9S and a molecular weight of 732.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate
• PubChem CID: 87545560
• Molecular Formula: C33H38F2N6O9S
• Molecular Weight: 732.76 g/mol
• Exact Mass: 732.24
• IUPAC Name: tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1.COS(=O)(=O)C[C@@H]1COc2c(F)cnc3ccc(=O)n1c23
• InChI: InChI=1S/C21H27FN4O4.C12H11FN2O5S/c1-21(2,3)30-20(28)24-13-6-8-25(9-7-13)11-14-12-29-19-15(22)10-23-16-4-5-17(27)26(14)18(16)19;1-19-21(17,18)6-7-5-20-12-8(13)4-14-9-2-3-10(16)15(7)11(9)12/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28);2-4,7H,5-6H2,1H3/t14-;7-/m10/s1
• InChIKey: KAZJBRBNDYECGE-HQGDCIDMSA-N
• XLogP: 2.90
• TPSA: 173.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.76
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate?

The IUPAC name of tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate (CID 87545560) is tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate is CC(C)(C)OC(=O)NC1CCN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1.COS(=O)(=O)C[C@@H]1COc2c(F)cnc3ccc(=O)n1c23.

What is the InChIKey of tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate?

The InChIKey is KAZJBRBNDYECGE-HQGDCIDMSA-N. The full InChI is InChI=1S/C21H27FN4O4.C12H11FN2O5S/c1-21(2,3)30-20(28)24-13-6-8-25(9-7-13)11-14-12-29-19-15(22)10-23-16-4-5-17(27)26(14)18(16)19;1-19-21(17,18)6-7-5-20-12-8(13)4-14-9-2-3-10(16)15(7)11(9)12/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28);2-4,7H,5-6H2,1H3/t14-;7-/m10/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate?

tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate has a molecular weight of 732.76 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate is sourced from PubChem (CID 87545560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).