benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H32N2O6S — CID 70355552

About benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70355552) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70355552
• Molecular Formula: C23H32N2O6S
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.20
• IUPAC Name: benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1CN(C(=O)S2(CO)[C@@H]3CC(=O)N3[C@@H](C(=O)OCc3ccccc3)C2(C)C)C[C@H](C)O1
• InChI: InChI=1S/C23H32N2O6S/c1-15-11-24(12-16(2)31-15)22(29)32(14-26)19-10-18(27)25(19)20(23(32,3)4)21(28)30-13-17-8-6-5-7-9-17/h5-9,15-16,19-20,26H,10-14H2,1-4H3/t15-,16?,19+,20-/m0/s1
• InChIKey: MSJQJMHUKZUMJU-NYZIJIBMSA-N
• XLogP: 2.43
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70355552) is benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1CN(C(=O)S2(CO)[C@@H]3CC(=O)N3[C@@H](C(=O)OCc3ccccc3)C2(C)C)C[C@H](C)O1.

What is the InChIKey of benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is MSJQJMHUKZUMJU-NYZIJIBMSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-15-11-24(12-16(2)31-15)22(29)32(14-26)19-10-18(27)25(19)20(23(32,3)4)21(28)30-13-17-8-6-5-7-9-17/h5-9,15-16,19-20,26H,10-14H2,1-4H3/t15-,16?,19+,20-/m0/s1.

What are the key properties of benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-4-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70355552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).