1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone

C19H27N3O3 — CID 110108561

IUPAC1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C(=O)Cc3ccccc3C)C[C@H]2O)CC1
InChIInChI=1S/C19H27N3O3/c1-14-5-3-4-6-16(14)11-19(25)22-12-17(18(24)13-22)21-9-7-20(8-10-21)15(2)23/h3-6,17-18,24H,7-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyMBTDARVDUHONQM-QZTJIDSGSA-N
MW345.44 g/mol
LogP0.27
Rot. Bonds3

About 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone

1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 110108561) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID110108561
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C(=O)Cc3ccccc3C)C[C@H]2O)CC1
InChIInChI=1S/C19H27N3O3/c1-14-5-3-4-6-16(14)11-19(25)22-12-17(18(24)13-22)21-9-7-20(8-10-21)15(2)23/h3-6,17-18,24H,7-13H2,1-2H3/t17-,18-/m1/s1
InChIKeyMBTDARVDUHONQM-QZTJIDSGSA-N
XLogP0.27
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Asimadoline
CID 179340
Asimadoline hydrochloride
CID 9846614
methyl (4aR,5S,8aS)-4-[2-(3,4-difluorophenyl)acetyl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 137639991
1-[3-(Dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(2-fluorophenyl)ethan-1-one
CID 124050029
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(4-methylsulfanyl-phenyl)-ethanone
CID 44458640
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(3,5-difluoro-phenyl)-ethanone
CID 44458703
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 44458725
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(4-trifluoromethyl-phenyl)-ethanone
CID 44459016
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N,3-dimethyl-2-phenylbutanamide;hydrochloride
CID 45262656
2-cyclohexyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 45262665
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide;hydrochloride
CID 45262738
1-[2-[(3-Hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 23190316

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (CID 110108561) is 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone is CC(=O)N1CCN([C@@H]2CN(C(=O)Cc3ccccc3C)C[C@H]2O)CC1.
What is the InChIKey of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is MBTDARVDUHONQM-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-5-3-4-6-16(14)11-19(25)22-12-17(18(24)13-22)21-9-7-20(8-10-21)15(2)23/h3-6,17-18,24H,7-13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 345.44 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 110108561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).