4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one

C22H30N2O2 — CID 10736870

IUPAC4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one
SMILESO=C([C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C22H30N2O2/c25-20(10-6-9-17-7-2-1-3-8-17)24-19-13-11-18(12-14-19)21(24)22(26)23-15-4-5-16-23/h1-3,7-8,18-19,21H,4-6,9-16H2/t18?,19?,21-/m1/s1
InChIKeyAEXPIJJZKRJPNV-GZNCHQMQSA-N
MW354.49 g/mol
LogP3.40
Rot. Bonds5

About 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one

4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one (PubChem CID 10736870) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one
PubChem CID10736870
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one
SMILESO=C([C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C22H30N2O2/c25-20(10-6-9-17-7-2-1-3-8-17)24-19-13-11-18(12-14-19)21(24)22(26)23-15-4-5-16-23/h1-3,7-8,18-19,21H,4-6,9-16H2/t18?,19?,21-/m1/s1
InChIKeyAEXPIJJZKRJPNV-GZNCHQMQSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one (CID 10736870) is 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one is O=C([C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one?
The InChIKey is AEXPIJJZKRJPNV-GZNCHQMQSA-N. The full InChI is InChI=1S/C22H30N2O2/c25-20(10-6-9-17-7-2-1-3-8-17)24-19-13-11-18(12-14-19)21(24)22(26)23-15-4-5-16-23/h1-3,7-8,18-19,21H,4-6,9-16H2/t18?,19?,21-/m1/s1.
What are the key properties of 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one?
4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one has a molecular weight of 354.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(3R)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]butan-1-one is sourced from PubChem (CID 10736870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).