(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H22N2O5 — CID 130434488

About (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 130434488) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 130434488
• Molecular Formula: C15H22N2O5
• Molecular Weight: 310.35 g/mol
• Exact Mass: 310.15
• IUPAC Name: (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-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(CN3CC[C@@H](O)C3)[C@H](C)C12
• InChI: InChI=1S/C15H22N2O5/c1-7-10(6-16-4-3-9(19)5-16)13(15(21)22)17-12(7)11(8(2)18)14(17)20/h7-9,11-12,18-19H,3-6H2,1-2H3,(H,21,22)/t7-,8?,9+,11?,12?/m0/s1
• InChIKey: SRALGKPMUXKYKP-WNJAUJKSSA-N
• XLogP: -0.75
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.35
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 130434488) is (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-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(CN3CC[C@@H](O)C3)[C@H](C)C12.

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

The InChIKey is SRALGKPMUXKYKP-WNJAUJKSSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-7-10(6-16-4-3-9(19)5-16)13(15(21)22)17-12(7)11(8(2)18)14(17)20/h7-9,11-12,18-19H,3-6H2,1-2H3,(H,21,22)/t7-,8?,9+,11?,12?/m0/s1.

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

(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 130434488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).