(5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H18N2O6S2 — CID 67787469

About (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67787469) has the molecular formula C14H18N2O6S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67787469
• Molecular Formula: C14H18N2O6S2
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.06
• IUPAC Name: (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCN(C(=O)CO)C3)S[C@H]12
• InChI: InChI=1S/C14H18N2O6S2/c1-6(18)9-11(20)16-10(13(21)22)14(24-12(9)16)23-7-2-3-15(4-7)8(19)5-17/h6-7,9,12,17-18H,2-5H2,1H3,(H,21,22)/t6?,7?,9?,12-/m1/s1
• InChIKey: MNAFZUCXXNVXBV-NPUAXMBRSA-N
• XLogP: -0.52
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67787469) is (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCN(C(=O)CO)C3)S[C@H]12.

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

The InChIKey is MNAFZUCXXNVXBV-NPUAXMBRSA-N. The full InChI is InChI=1S/C14H18N2O6S2/c1-6(18)9-11(20)16-10(13(21)22)14(24-12(9)16)23-7-2-3-15(4-7)8(19)5-17/h6-7,9,12,17-18H,2-5H2,1H3,(H,21,22)/t6?,7?,9?,12-/m1/s1.

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

(5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67787469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).