tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine

C19H28N6O9S — CID 175932222

About tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine

tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine (PubChem CID 175932222) has the molecular formula C19H28N6O9S and a molecular weight of 516.53 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine.

Molecular Properties

• Compound Name: tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine
• PubChem CID: 175932222
• Molecular Formula: C19H28N6O9S
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.16
• IUPAC Name: tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine
• SMILES: CC(C)(C)OC(=O)NCC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.c1ccncc1
• InChI: InChI=1S/C14H23N5O9S.C5H5N/c1-14(2,3)27-12(22)15-6-10(20)16-17-11(21)9-5-4-8-7-18(9)13(23)19(8)28-29(24,25)26;1-2-4-6-5-3-1/h8-9H,4-7H2,1-3H3,(H,15,22)(H,16,20)(H,17,21)(H,24,25,26);1-5H/t8-,9+;/m1./s1
• InChIKey: SSNADYUYBQHJEC-RJUBDTSPSA-N
• XLogP: -0.26
• TPSA: 196.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine?

The IUPAC name of tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine (CID 175932222) is tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine.

What is the SMILES notation for tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine?

The canonical SMILES for tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine is CC(C)(C)OC(=O)NCC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.c1ccncc1.

What is the InChIKey of tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine?

The InChIKey is SSNADYUYBQHJEC-RJUBDTSPSA-N. The full InChI is InChI=1S/C14H23N5O9S.C5H5N/c1-14(2,3)27-12(22)15-6-10(20)16-17-11(21)9-5-4-8-7-18(9)13(23)19(8)28-29(24,25)26;1-2-4-6-5-3-1/h8-9H,4-7H2,1-3H3,(H,15,22)(H,16,20)(H,17,21)(H,24,25,26);1-5H/t8-,9+;/m1./s1.

What are the key properties of tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine?

tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine has a molecular weight of 516.53 g/mol, XLogP of -0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamate;pyridine is sourced from PubChem (CID 175932222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).