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

C17H26N2O5S — CID 59936383

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

methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59936383) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59936383
• Molecular Formula: C17H26N2O5S
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.16
• IUPAC Name: methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(SC2CNC(C(C)O)C2)[C@H](C)C2C(C(C)O)C(=O)N12
• InChI: InChI=1S/C17H26N2O5S/c1-7-13-12(9(3)21)16(22)19(13)14(17(23)24-4)15(7)25-10-5-11(8(2)20)18-6-10/h7-13,18,20-21H,5-6H2,1-4H3/t7-,8?,9?,10?,11?,12?,13?/m1/s1
• InChIKey: NOWHKKHNNOWTRK-WSXYDBRDSA-N
• XLogP: 0.07
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59936383) is methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)C1=C(SC2CNC(C(C)O)C2)[C@H](C)C2C(C(C)O)C(=O)N12.

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

The InChIKey is NOWHKKHNNOWTRK-WSXYDBRDSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-7-13-12(9(3)21)16(22)19(13)14(17(23)24-4)15(7)25-10-5-11(8(2)20)18-6-10/h7-13,18,20-21H,5-6H2,1-4H3/t7-,8?,9?,10?,11?,12?,13?/m1/s1.

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

methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59936383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).