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

C18H24N2O6 — CID 67837541

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67837541) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-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-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67837541
• Molecular Formula: C18H24N2O6
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.16
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1CCC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1C
• InChI: InChI=1S/C18H24N2O6/c1-4-7-26-18(25)19-6-5-11(9(19)2)12-8-13-14(10(3)21)16(22)20(13)15(12)17(23)24/h4,9-11,13-14,21H,1,5-8H2,2-3H3,(H,23,24)/t9?,10-,11?,13-,14-/m1/s1
• InChIKey: VRINGNWSNLMKLE-NCRXCZJJSA-N
• XLogP: 0.97
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.40
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-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-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67837541) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-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-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-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-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CCC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1C.

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

The InChIKey is VRINGNWSNLMKLE-NCRXCZJJSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-7-26-18(25)19-6-5-11(9(19)2)12-8-13-14(10(3)21)16(22)20(13)15(12)17(23)24/h4,9-11,13-14,21H,1,5-8H2,2-3H3,(H,23,24)/t9?,10-,11?,13-,14-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67837541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).