2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone

C18H27N3O3 — CID 110159734

IUPAC2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
SMILESCCN1CCN(CC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)CC1
InChIInChI=1S/C18H27N3O3/c1-2-19-8-10-20(11-9-19)14-18(23)21-12-16(22)17(13-21)24-15-6-4-3-5-7-15/h3-7,16-17,22H,2,8-14H2,1H3/t16-,17-/m1/s1
InChIKeyLPCFFBXQVLGIFW-IAGOWNOFSA-N
MW333.43 g/mol
LogP0.27
Rot. Bonds5

About 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone

2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone (PubChem CID 110159734) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
PubChem CID110159734
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
SMILESCCN1CCN(CC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)CC1
InChIInChI=1S/C18H27N3O3/c1-2-19-8-10-20(11-9-19)14-18(23)21-12-16(22)17(13-21)24-15-6-4-3-5-7-15/h3-7,16-17,22H,2,8-14H2,1H3/t16-,17-/m1/s1
InChIKeyLPCFFBXQVLGIFW-IAGOWNOFSA-N
XLogP0.27
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylimidazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110147062
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 133267233
2-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110158922
3-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]propan-1-one
CID 110158923
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110159728
[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 133268126
2-(4-benzylpiperidin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995596
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 70715112
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
CID 110159546
4-[(3R,4R)-4-hydroxy-1-(2-methylbenzoyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110159417
1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 125158129

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone (CID 110159734) is 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone is CCN1CCN(CC(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
The InChIKey is LPCFFBXQVLGIFW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-2-19-8-10-20(11-9-19)14-18(23)21-12-16(22)17(13-21)24-15-6-4-3-5-7-15/h3-7,16-17,22H,2,8-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone?
2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone has a molecular weight of 333.43 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110159734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).