(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C17H26N3O2+ — CID 2575256

IUPAC(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C17H25N3O2/c1-14(17(22)20-8-4-5-9-20)18-10-12-19(13-11-18)15-6-2-3-7-16(15)21/h2-3,6-7,14,21H,4-5,8-13H2,1H3/p+1/t14-/m1/s1
InChIKeyOESIKSSQRRZAOQ-CQSZACIVSA-O
MW304.41 g/mol
LogP0.11
Rot. Bonds3

About (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 2575256) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID2575256
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C17H25N3O2/c1-14(17(22)20-8-4-5-9-20)18-10-12-19(13-11-18)15-6-2-3-7-16(15)21/h2-3,6-7,14,21H,4-5,8-13H2,1H3/p+1/t14-/m1/s1
InChIKeyOESIKSSQRRZAOQ-CQSZACIVSA-O
XLogP0.11
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528578
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54592434
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 9432525
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9432728
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9432818
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 9276554

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 2575256) is (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is OESIKSSQRRZAOQ-CQSZACIVSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-14(17(22)20-8-4-5-9-20)18-10-12-19(13-11-18)15-6-2-3-7-16(15)21/h2-3,6-7,14,21H,4-5,8-13H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 304.41 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 2575256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).