(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one

C21H26NO2+ — CID 6922135

IUPAC(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C[NH+]2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-2-24-19-12-10-18(11-13-19)21(23)20(16-22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,20H,2,6-7,14-16H2,1H3/p+1/t20-/m0/s1
InChIKeyDQUJPBBWZKHBFK-FQEVSTJZSA-O
MW324.44 g/mol
LogP2.73
Rot. Bonds7

About (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one

(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one (PubChem CID 6922135) has the molecular formula C21H26NO2+ and a molecular weight of 324.44 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
PubChem CID6922135
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](C[NH+]2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-2-24-19-12-10-18(11-13-19)21(23)20(16-22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,20H,2,6-7,14-16H2,1H3/p+1/t20-/m0/s1
InChIKeyDQUJPBBWZKHBFK-FQEVSTJZSA-O
XLogP2.73
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6947664
3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 5037308
(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
CID 2502517
1-(4-ethoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-one chloride
CID 53347221
(2S)-1-(4-fluorophenyl)-2-phenyl-3-piperazine-1,4-diium-1-ylpropan-1-one
CID 7033475
1-(4-cyclopropyloxyphenyl)-2-phenylbutan-1-one
CID 115812788
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
CID 4555483
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860
2-phenyl-1-(4-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 4209385
3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
CID 6947222
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one (CID 6922135) is (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one is CCOc1ccc(C(=O)[C@@H](C[NH+]2CCCC2)c2ccccc2)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
The InChIKey is DQUJPBBWZKHBFK-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H25NO2/c1-2-24-19-12-10-18(11-13-19)21(23)20(16-22-14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13,20H,2,6-7,14-16H2,1H3/p+1/t20-/m0/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one?
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one has a molecular weight of 324.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 6922135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).