(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11361640) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	11361640
Molecular Formula	C19H18N2O6S
Molecular Weight	402.43 g/mol
Exact Mass	402.09
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C=C/c3ccccc3)[C@H]2SC1
InChI	InChI=1S/C19H18N2O6S/c1-11(22)27-9-13-10-28-18-15(17(24)21(18)16(13)19(25)26)20-14(23)8-7-12-5-3-2-4-6-12/h2-8,15,18H,9-10H2,1H3,(H,20,23)(H,25,26)/b8-7+/t15-,18-/m1/s1
InChIKey	MJWVDCWUJSUIHL-FKUVRRMFSA-N
XLogP	1.00
TPSA	113.01 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11361640) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C=C/c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MJWVDCWUJSUIHL-FKUVRRMFSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-11(22)27-9-13-10-28-18-15(17(24)21(18)16(13)19(25)26)20-14(23)8-7-12-5-3-2-4-6-12/h2-8,15,18H,9-10H2,1H3,(H,20,23)(H,25,26)/b8-7+/t15-,18-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 11361640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).