2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H29N3O8 — CID 58844386

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844386) has the molecular formula C27H29N3O8 and a molecular weight of 523.54 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844386
• Molecular Formula: C27H29N3O8
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(OC(=O)Nc4cccnc4)c3)C[C@H]12
• InChI: InChI=1S/C27H29N3O8/c1-15(31)21-20-12-19(22(30(20)23(21)32)24(33)36-14-37-25(34)27(2,3)4)16-7-5-9-18(11-16)38-26(35)29-17-8-6-10-28-13-17/h5-11,13,15,20-21,31H,12,14H2,1-4H3,(H,29,35)/t15-,20-,21-/m1/s1
• InChIKey: LCIMNLHJQAIVHZ-IPHXSNPTSA-N
• XLogP: 3.11
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844386) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(OC(=O)Nc4cccnc4)c3)C[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is LCIMNLHJQAIVHZ-IPHXSNPTSA-N. The full InChI is InChI=1S/C27H29N3O8/c1-15(31)21-20-12-19(22(30(20)23(21)32)24(33)36-14-37-25(34)27(2,3)4)16-7-5-9-18(11-16)38-26(35)29-17-8-6-10-28-13-17/h5-11,13,15,20-21,31H,12,14H2,1-4H3,(H,29,35)/t15-,20-,21-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 523.54 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(pyridin-3-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).