6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid

C21H33N3O7S — CID 91260430

About 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid

6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid (PubChem CID 91260430) has the molecular formula C21H33N3O7S and a molecular weight of 471.58 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid
• PubChem CID: 91260430
• Molecular Formula: C21H33N3O7S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.20
• IUPAC Name: 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid
• SMILES: CC1=C(SC2CNC(C(O)C3CCNC3)C2)C(C)C2C(C(C)O)C(=O)N12.O=C(O)C(=O)O
• InChI: InChI=1S/C19H31N3O3S.C2H2O4/c1-9-16-15(11(3)23)19(25)22(16)10(2)18(9)26-13-6-14(21-8-13)17(24)12-4-5-20-7-12;3-1(4)2(5)6/h9,11-17,20-21,23-24H,4-8H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: OQYMFFNSOBYZBX-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 159.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid?

The IUPAC name of 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid (CID 91260430) is 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid.

What is the SMILES notation for 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid?

The canonical SMILES for 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid is CC1=C(SC2CNC(C(O)C3CCNC3)C2)C(C)C2C(C(C)O)C(=O)N12.O=C(O)C(=O)O.

What is the InChIKey of 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid?

The InChIKey is OQYMFFNSOBYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.C2H2O4/c1-9-16-15(11(3)23)19(25)22(16)10(2)18(9)26-13-6-14(21-8-13)17(24)12-4-5-20-7-12;3-1(4)2(5)6/h9,11-17,20-21,23-24H,4-8H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid?

6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid has a molecular weight of 471.58 g/mol, XLogP of -0.33, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-3-[5-[hydroxy(pyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-2,4-dimethyl-1-azabicyclo[3.2.0]hept-2-en-7-one;oxalic acid is sourced from PubChem (CID 91260430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).