tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

C25H33N7O6 — CID 171513552

About tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate

tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 171513552) has the molecular formula C25H33N7O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 171513552
• Molecular Formula: C25H33N7O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C[C@@H]1C[C@H]([N+](=O)[O-])n2c1c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c(=O)n1nc(C3=CCOCC3)nc21
• InChI: InChI=1S/C25H33N7O6/c1-14-13-18(32(35)36)30-19(14)20(22(33)31-23(30)26-21(27-31)15-7-11-37-12-8-15)28-9-10-29(17-6-5-16(17)28)24(34)38-25(2,3)4/h7,14,16-18H,5-6,8-13H2,1-4H3/t14-,16+,17+,18+/m1/s1
• InChIKey: YETRTSRZCYBZTF-UBDQQSCGSA-N
• XLogP: 2.57
• TPSA: 137.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate (CID 171513552) is tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is C[C@@H]1C[C@H]([N+](=O)[O-])n2c1c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c(=O)n1nc(C3=CCOCC3)nc21.

What is the InChIKey of tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is YETRTSRZCYBZTF-UBDQQSCGSA-N. The full InChI is InChI=1S/C25H33N7O6/c1-14-13-18(32(35)36)30-19(14)20(22(33)31-23(30)26-21(27-31)15-7-11-37-12-8-15)28-9-10-29(17-6-5-16(17)28)24(34)38-25(2,3)4/h7,14,16-18H,5-6,8-13H2,1-4H3/t14-,16+,17+,18+/m1/s1.

What are the key properties of tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate?

tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6S)-5-[(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-12-nitro-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 171513552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).