[(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

C22H28N2O2 — CID 10594169

IUPAC[(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C22H28N2O2/c25-21(19-14-18(19)15-6-2-1-3-7-15)24-17-10-8-16(9-11-17)20(24)22(26)23-12-4-5-13-23/h1-3,6-7,16-20H,4-5,8-14H2/t16?,17?,18-,19+,20-/m0/s1
InChIKeyOPGLCXSPDRPQFL-VWAQSERHSA-N
MW352.48 g/mol
LogP3.18
Rot. Bonds3

About [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

[(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 10594169) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID10594169
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C22H28N2O2/c25-21(19-14-18(19)15-6-2-1-3-7-15)24-17-10-8-16(9-11-17)20(24)22(26)23-12-4-5-13-23/h1-3,6-7,16-20H,4-5,8-14H2/t16?,17?,18-,19+,20-/m0/s1
InChIKeyOPGLCXSPDRPQFL-VWAQSERHSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-Cyclohexyl-4-(4-phenylbutanoyl)piperazine
CID 2970858
4-Phenyl-1-[(R)-3-(pyrrolidine-1-carbonyl)-2-aza-bicyclo[2.2.2]oct-2-yl]-butan-1-one
CID 10736870
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CID 10832736
(2,3-dihydro-1H-pyrrol-1-yl)((2S,3aS,7aS)-1-((1R,2R)-2-phenylcyclopropanecarbonyl)octahydro-1H-indol-2-yl)methanone
CID 22850474
(4-Cyclohexyl-piperazin-1-yl)-(6-phenethyl-6-aza-spiro[2.5]oct-1-yl)-methanone
CID 25118476
(2-Benzyl-cyclopropyl)-[(S)-3-(pyrrolidine-1-carbonyl)-2-aza-bicyclo[2.2.2]oct-2-yl]-methanone
CID 44316574
(3S,6S)-3-isobutyl-4-((1R,2R)-2-phenylcyclopropanecarbonyl)-6-propylpiperazin-2-one
CID 68158563

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 10594169) is [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCCC1.
What is the InChIKey of [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is OPGLCXSPDRPQFL-VWAQSERHSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-21(19-14-18(19)15-6-2-1-3-7-15)24-17-10-8-16(9-11-17)20(24)22(26)23-12-4-5-13-23/h1-3,6-7,16-20H,4-5,8-14H2/t16?,17?,18-,19+,20-/m0/s1.
What are the key properties of [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-phenylcyclopropyl]-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 10594169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).