1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone

C18H27N3O2 — CID 110108399

IUPAC1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C18H27N3O2/c1-14-5-3-4-6-15(14)11-18(23)21-12-16(17(22)13-21)20-9-7-19(2)8-10-20/h3-6,16-17,22H,7-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyPPTCMCKCJRUJFJ-IAGOWNOFSA-N
MW317.43 g/mol
LogP0.36
Rot. Bonds3

About 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone

1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 110108399) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID110108399
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1
InChIInChI=1S/C18H27N3O2/c1-14-5-3-4-6-15(14)11-18(23)21-12-16(17(22)13-21)20-9-7-19(2)8-10-20/h3-6,16-17,22H,7-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyPPTCMCKCJRUJFJ-IAGOWNOFSA-N
XLogP0.36
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.36
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-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (CID 110108399) is 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is PPTCMCKCJRUJFJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-5-3-4-6-15(14)11-18(23)21-12-16(17(22)13-21)20-9-7-19(2)8-10-20/h3-6,16-17,22H,7-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 317.43 g/mol, XLogP of 0.36, 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-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 110108399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).