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

C19H29N3O3 — CID 133268126

IUPAC1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCCO[C@@H]1CN(C(=O)CN2CCN(c3cccc(C)c3)CC2)C[C@H]1O
InChIInChI=1S/C19H29N3O3/c1-3-25-18-13-22(12-17(18)23)19(24)14-20-7-9-21(10-8-20)16-6-4-5-15(2)11-16/h4-6,11,17-18,23H,3,7-10,12-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyZZIIRNISRORMOK-QZTJIDSGSA-N
MW347.46 g/mol
LogP0.73
Rot. Bonds5

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

1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 133268126) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID133268126
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCCO[C@@H]1CN(C(=O)CN2CCN(c3cccc(C)c3)CC2)C[C@H]1O
InChIInChI=1S/C19H29N3O3/c1-3-25-18-13-22(12-17(18)23)19(24)14-20-7-9-21(10-8-20)16-6-4-5-15(2)11-16/h4-6,11,17-18,23H,3,7-10,12-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyZZIIRNISRORMOK-QZTJIDSGSA-N
XLogP0.73
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 135091327
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
N-cyclopropyl-2-[4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30649285
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone;formic acid
CID 172912125
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 109004012
N-cyclopentyl-N-cyclopropyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 60504984
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 55533895
1-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24568541
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N,N-dipropylpropanamide
CID 108950423
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 30649023
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78782366
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 133268126) is 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone is CCO[C@@H]1CN(C(=O)CN2CCN(c3cccc(C)c3)CC2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is ZZIIRNISRORMOK-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-25-18-13-22(12-17(18)23)19(24)14-20-7-9-21(10-8-20)16-6-4-5-15(2)11-16/h4-6,11,17-18,23H,3,7-10,12-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 347.46 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 133268126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).