methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H26N2O4S — CID 58266296

About methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58266296) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58266296
• Molecular Formula: C21H26N2O4S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.16
• IUPAC Name: methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(SC2CN(Cc3ccccc3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C21H26N2O4S/c1-12-17-16(13(2)24)20(25)23(17)18(21(26)27-3)19(12)28-15-10-22(11-15)9-14-7-5-4-6-8-14/h4-8,12-13,15-17,24H,9-11H2,1-3H3/t12-,13-,16-,17-/m1/s1
• InChIKey: UICWEMSLEPINTB-BQGCOEIASA-N
• XLogP: 1.85
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58266296) is methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)C1=C(SC2CN(Cc3ccccc3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is UICWEMSLEPINTB-BQGCOEIASA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-12-17-16(13(2)24)20(25)23(17)18(21(26)27-3)19(12)28-15-10-22(11-15)9-14-7-5-4-6-8-14/h4-8,12-13,15-17,24H,9-11H2,1-3H3/t12-,13-,16-,17-/m1/s1.

What are the key properties of methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58266296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).