3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H21FN2O5S — CID 25210817

About 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25210817) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 25210817
• Molecular Formula: C20H21FN2O5S
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.12
• IUPAC Name: 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(S[C@H]3CC(=O)N(c4cccc(F)c4)C3)C(C)C12
• InChI: InChI=1S/C20H21FN2O5S/c1-9-16-15(10(2)24)19(26)23(16)17(20(27)28)18(9)29-13-7-14(25)22(8-13)12-5-3-4-11(21)6-12/h3-6,9-10,13,15-16,24H,7-8H2,1-2H3,(H,27,28)/t9?,10?,13-,15?,16?/m0/s1
• InChIKey: LDGZGOSYQJVSJB-PNQSVWQFSA-N
• XLogP: 1.82
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25210817) is 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(S[C@H]3CC(=O)N(c4cccc(F)c4)C3)C(C)C12.

What is the InChIKey of 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is LDGZGOSYQJVSJB-PNQSVWQFSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-9-16-15(10(2)24)19(26)23(16)17(20(27)28)18(9)29-13-7-14(25)22(8-13)12-5-3-4-11(21)6-12/h3-6,9-10,13,15-16,24H,7-8H2,1-2H3,(H,27,28)/t9?,10?,13-,15?,16?/m0/s1.

What are the key properties of 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25210817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).