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

C17H26N2O5 — CID 18639163

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18639163) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-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-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 18639163
• Molecular Formula: C17H26N2O5
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.18
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(CC1CCC(CO)N1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
• InChI: InChI=1S/C17H26N2O5/c1-8(5-10-3-4-11(7-20)18-10)12-6-13-14(9(2)21)16(22)19(13)15(12)17(23)24/h8-11,13-14,18,20-21H,3-7H2,1-2H3,(H,23,24)/t8?,9-,10?,11?,13-,14-/m1/s1
• InChIKey: QKCQDKXUTBLEKD-BAXYUMHFSA-N
• XLogP: 0.08
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.40
LogP ≤ 5	0.08
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-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-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-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18639163) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-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-(hydroxymethyl)pyrrolidin-2-yl]propan-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-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(CC1CCC(CO)N1)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-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is QKCQDKXUTBLEKD-BAXYUMHFSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-8(5-10-3-4-11(7-20)18-10)12-6-13-14(9(2)21)16(22)19(13)15(12)17(23)24/h8-11,13-14,18,20-21H,3-7H2,1-2H3,(H,23,24)/t8?,9-,10?,11?,13-,14-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 0.08, 6 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-[1-[5-(hydroxymethyl)pyrrolidin-2-yl]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18639163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).