ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H33FN4O5 — CID 69359152

IUPACethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H33FN4O5/c1-5-31-21(30)27-15-6-7-16(27)10-17(9-15)26(20(29)32-22(2,3)4)13-19(28)25-12-14(23)8-18(25)11-24/h14-18H,5-10,12-13H2,1-4H3/t14-,15?,16?,17?,18-/m0/s1
InChIKeyOPIPGKNLCSJLIE-PQGBOPJBSA-N
MW452.53 g/mol
LogP2.84
Rot. Bonds4

About ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69359152) has the molecular formula C22H33FN4O5 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID69359152
Molecular FormulaC22H33FN4O5
Molecular Weight452.53 g/mol
Exact Mass452.24
IUPAC Nameethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H33FN4O5/c1-5-31-21(30)27-15-6-7-16(27)10-17(9-15)26(20(29)32-22(2,3)4)13-19(28)25-12-14(23)8-18(25)11-24/h14-18H,5-10,12-13H2,1-4H3/t14-,15?,16?,17?,18-/m0/s1
InChIKeyOPIPGKNLCSJLIE-PQGBOPJBSA-N
XLogP2.84
TPSA103.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 69359152) is ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)OC(C)(C)C)C2.
What is the InChIKey of ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OPIPGKNLCSJLIE-PQGBOPJBSA-N. The full InChI is InChI=1S/C22H33FN4O5/c1-5-31-21(30)27-15-6-7-16(27)10-17(9-15)26(20(29)32-22(2,3)4)13-19(28)25-12-14(23)8-18(25)11-24/h14-18H,5-10,12-13H2,1-4H3/t14-,15?,16?,17?,18-/m0/s1.
What are the key properties of ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69359152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).