tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate

C23H33N5O6 — CID 123677137

About tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate

tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate (PubChem CID 123677137) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate
• PubChem CID: 123677137
• Molecular Formula: C23H33N5O6
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.24
• IUPAC Name: tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate
• SMILES: CN(CCC(=O)NNC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H33N5O6/c1-23(2,3)34-22(32)26(4)13-12-19(29)24-25-20(30)18-11-10-17-14-27(18)21(31)28(17)33-15-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,24,29)(H,25,30)
• InChIKey: IRDDMFQBTXEANM-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate (CID 123677137) is tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate is CN(CCC(=O)NNC(=O)C1CCC2CN1C(=O)N2OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate?

The InChIKey is IRDDMFQBTXEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-23(2,3)34-22(32)26(4)13-12-19(29)24-25-20(30)18-11-10-17-14-27(18)21(31)28(17)33-15-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,24,29)(H,25,30).

What are the key properties of tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate?

tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate is sourced from PubChem (CID 123677137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).