(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H22N2O5 — CID 67791715

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67791715) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67791715
• Molecular Formula: C16H22N2O5
• Molecular Weight: 322.36 g/mol
• Exact Mass: 322.15
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C/C(=C\[C@@H]1C[C@@H](O)CN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
• InChI: InChI=1S/C16H22N2O5/c1-7(3-9-4-10(20)6-17-9)11-5-12-13(8(2)19)15(21)18(12)14(11)16(22)23/h3,8-10,12-13,17,19-20H,4-6H2,1-2H3,(H,22,23)/b7-3+/t8-,9-,10-,12-,13-/m1/s1
• InChIKey: UALMGHTWALJBPS-KGSLAFMSSA-N
• XLogP: -0.39
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.36
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67791715) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C/C(=C\[C@@H]1C[C@@H](O)CN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is UALMGHTWALJBPS-KGSLAFMSSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-7(3-9-4-10(20)6-17-9)11-5-12-13(8(2)19)15(21)18(12)14(11)16(22)23/h3,8-10,12-13,17,19-20H,4-6H2,1-2H3,(H,22,23)/b7-3+/t8-,9-,10-,12-,13-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-hydroxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67791715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).