(6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H23N3O5S — CID 70387708

About (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70387708) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70387708
• Molecular Formula: C19H23N3O5S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.14
• IUPAC Name: (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2CC(C=Cc3cccnc3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C19H23N3O5S/c1-18(2,3)27-17(26)21-13-14(23)22-10-19(16(24)25,11-28-15(13)22)7-6-12-5-4-8-20-9-12/h4-9,13,15H,10-11H2,1-3H3,(H,21,26)(H,24,25)/t13?,15-,19?/m1/s1
• InChIKey: KSNULLARTRFNFR-SHBDPFAUSA-N
• XLogP: 1.97
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70387708) is (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)OC(=O)NC1C(=O)N2CC(C=Cc3cccnc3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is KSNULLARTRFNFR-SHBDPFAUSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-18(2,3)27-17(26)21-13-14(23)22-10-19(16(24)25,11-28-15(13)22)7-6-12-5-4-8-20-9-12/h4-9,13,15H,10-11H2,1-3H3,(H,21,26)(H,24,25)/t13?,15-,19?/m1/s1.

What are the key properties of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 405.48 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70387708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).