ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C20H28FN3O6 — CID 140565222

About ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate

ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 140565222) has the molecular formula C20H28FN3O6 and a molecular weight of 425.46 g/mol. Its IUPAC name is ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 140565222
• Molecular Formula: C20H28FN3O6
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.20
• IUPAC Name: ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@@H]3OC(=O)[C@@H](O)C#N)(CC1)CC2
• InChI: InChI=1S/C20H28FN3O6/c1-2-29-18(28)19-3-6-20(7-4-19,8-5-19)23-11-15(26)24-12-13(21)9-16(24)30-17(27)14(25)10-22/h13-14,16,23,25H,2-9,11-12H2,1H3/t13-,14-,16-,19?,20?/m0/s1
• InChIKey: AIKVGDDNDDSINE-IYVXJEQJSA-N
• XLogP: 0.56
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 140565222) is ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@@H]3OC(=O)[C@@H](O)C#N)(CC1)CC2.

What is the InChIKey of ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is AIKVGDDNDDSINE-IYVXJEQJSA-N. The full InChI is InChI=1S/C20H28FN3O6/c1-2-29-18(28)19-3-6-20(7-4-19,8-5-19)23-11-15(26)24-12-13(21)9-16(24)30-17(27)14(25)10-22/h13-14,16,23,25H,2-9,11-12H2,1H3/t13-,14-,16-,19?,20?/m0/s1.

What are the key properties of ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(2S,4S)-2-[(2S)-2-cyano-2-hydroxyacetyl]oxy-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 140565222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).