tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H23N5O5S — CID 14891910

About tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14891910) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14891910
• Molecular Formula: C20H23N5O5S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.14
• IUPAC Name: tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ncccc4[nH]3)C2SC1
• InChI: InChI=1S/C20H23N5O5S/c1-10(26)29-8-11-9-31-17-13(23-19-22-12-6-5-7-21-15(12)24-19)16(27)25(17)14(11)18(28)30-20(2,3)4/h5-7,13,17H,8-9H2,1-4H3,(H2,21,22,23,24)/t13-,17?/m1/s1
• InChIKey: RUMFVABQYOIITP-FWJOYPJLSA-N
• XLogP: 1.81
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14891910) is tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ncccc4[nH]3)C2SC1.

What is the InChIKey of tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RUMFVABQYOIITP-FWJOYPJLSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-10(26)29-8-11-9-31-17-13(23-19-22-12-6-5-7-21-15(12)24-19)16(27)25(17)14(11)18(28)30-20(2,3)4/h5-7,13,17H,8-9H2,1-4H3,(H2,21,22,23,24)/t13-,17?/m1/s1.

What are the key properties of tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14891910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).