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

C16H22N2O4 — CID 56998789

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56998789) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 56998789
• Molecular Formula: C16H22N2O4
• Molecular Weight: 306.36 g/mol
• Exact Mass: 306.16
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(=C[C@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
• InChI: InChI=1S/C16H22N2O4/c1-8(6-10-4-3-5-17-10)11-7-12-13(9(2)19)15(20)18(12)14(11)16(21)22/h6,9-10,12-13,17,19H,3-5,7H2,1-2H3,(H,21,22)/t9-,10-,12-,13-/m1/s1
• InChIKey: KBVUDVCCWHVIAI-FPQZTECRSA-N
• XLogP: 0.63
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.36
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56998789) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=C[C@H]1CCCN1)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]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is KBVUDVCCWHVIAI-FPQZTECRSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-8(6-10-4-3-5-17-10)11-7-12-13(9(2)19)15(20)18(12)14(11)16(21)22/h6,9-10,12-13,17,19H,3-5,7H2,1-2H3,(H,21,22)/t9-,10-,12-,13-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56998789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).