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

C17H24N2O5 — CID 15702908

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15702908) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 15702908
• Molecular Formula: C17H24N2O5
• Molecular Weight: 336.39 g/mol
• Exact Mass: 336.17
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-methoxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CO[C@H]1CN[C@H](/C=C(\C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
• InChI: InChI=1S/C17H24N2O5/c1-8(4-10-5-11(24-3)7-18-10)12-6-13-14(9(2)20)16(21)19(13)15(12)17(22)23/h4,9-11,13-14,18,20H,5-7H2,1-3H3,(H,22,23)/b8-4+/t9-,10-,11-,13-,14-/m1/s1
• InChIKey: ILYOSWMNJBHNDK-BSJVOTQJSA-N
• XLogP: 0.26
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.39
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
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-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15702908) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-methoxypyrrolidin-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-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CO[C@H]1CN[C@H](/C=C(\C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.

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

The InChIKey is ILYOSWMNJBHNDK-BSJVOTQJSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-8(4-10-5-11(24-3)7-18-10)12-6-13-14(9(2)20)16(21)19(13)15(12)17(22)23/h4,9-11,13-14,18,20H,5-7H2,1-3H3,(H,22,23)/b8-4+/t9-,10-,11-,13-,14-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-1-[(2S,4R)-4-methoxypyrrolidin-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-methoxypyrrolidin-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 336.39 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 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-methoxypyrrolidin-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 15702908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).