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

C14H19N3O5S — CID 67794170

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

(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67794170) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (5R)-3-(5-carbamoylpyrrolidin-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-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67794170
• Molecular Formula: C14H19N3O5S
• Molecular Weight: 341.39 g/mol
• Exact Mass: 341.10
• IUPAC Name: (5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(N)=O)C3)C[C@H]12
• InChI: InChI=1S/C14H19N3O5S/c1-5(18)10-8-3-9(11(14(21)22)17(8)13(10)20)23-6-2-7(12(15)19)16-4-6/h5-8,10,16,18H,2-4H2,1H3,(H2,15,19)(H,21,22)/t5?,6?,7?,8-,10?/m1/s1
• InChIKey: MLXZWPGYBAQRDA-LXTPGUMNSA-N
• XLogP: -1.16
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.39
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(5-carbamoylpyrrolidin-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-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67794170) is (5R)-3-(5-carbamoylpyrrolidin-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-(5-carbamoylpyrrolidin-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-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(N)=O)C3)C[C@H]12.

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

The InChIKey is MLXZWPGYBAQRDA-LXTPGUMNSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-5(18)10-8-3-9(11(14(21)22)17(8)13(10)20)23-6-2-7(12(15)19)16-4-6/h5-8,10,16,18H,2-4H2,1H3,(H2,15,19)(H,21,22)/t5?,6?,7?,8-,10?/m1/s1.

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

(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of -1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67794170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).