(5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H22N2O7S — CID 67787832

About (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67787832) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67787832
• Molecular Formula: C17H22N2O7S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.11
• IUPAC Name: (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(C(=O)O)C(=O)N1CCC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)[C@H]3C2)C1
• InChI: InChI=1S/C17H22N2O7S/c1-7(16(23)24)14(21)18-4-3-9(6-18)27-11-5-10-12(8(2)20)15(22)19(10)13(11)17(25)26/h7-10,12,20H,3-6H2,1-2H3,(H,23,24)(H,25,26)/t7?,8?,9?,10-,12?/m1/s1
• InChIKey: MLKOTIDWJZYRDG-PZLWRYNDSA-N
• XLogP: -0.05
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67787832) is (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C(=O)O)C(=O)N1CCC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)[C@H]3C2)C1.

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

The InChIKey is MLKOTIDWJZYRDG-PZLWRYNDSA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-7(16(23)24)14(21)18-4-3-9(6-18)27-11-5-10-12(8(2)20)15(22)19(10)13(11)17(25)26/h7-10,12,20H,3-6H2,1-2H3,(H,23,24)(H,25,26)/t7?,8?,9?,10-,12?/m1/s1.

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

(5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67787832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).