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

C18H26N2O5 — CID 57274202

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(methoxymethyl)pyrrolidin-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-[1-[5-(methoxymethyl)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57274202) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(methoxymethyl)pyrrolidin-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-[1-[5-(methoxymethyl)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57274202
• Molecular Formula: C18H26N2O5
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.18
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(methoxymethyl)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COCC1CCC(C=C(C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1
• InChI: InChI=1S/C18H26N2O5/c1-9(6-11-4-5-12(19-11)8-25-3)13-7-14-15(10(2)21)17(22)20(14)16(13)18(23)24/h6,10-12,14-15,19,21H,4-5,7-8H2,1-3H3,(H,23,24)/t10-,11?,12?,14-,15-/m1/s1
• InChIKey: DCCTYRCNLWRSTN-UMXNBRPZSA-N
• XLogP: 0.65
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.42
LogP ≤ 5	0.65
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-[1-[5-(methoxymethyl)pyrrolidin-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-[1-[5-(methoxymethyl)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57274202) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(methoxymethyl)pyrrolidin-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-[1-[5-(methoxymethyl)pyrrolidin-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-[1-[5-(methoxymethyl)pyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COCC1CCC(C=C(C)C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1.

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

The InChIKey is DCCTYRCNLWRSTN-UMXNBRPZSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-9(6-11-4-5-12(19-11)8-25-3)13-7-14-15(10(2)21)17(22)20(14)16(13)18(23)24/h6,10-12,14-15,19,21H,4-5,7-8H2,1-3H3,(H,23,24)/t10-,11?,12?,14-,15-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(methoxymethyl)pyrrolidin-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-[1-[5-(methoxymethyl)pyrrolidin-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 350.42 g/mol, XLogP of 0.65, 6 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-[1-[5-(methoxymethyl)pyrrolidin-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 57274202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).