2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone

C18H27N3O3 — CID 110108722

IUPAC2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCCOCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O3/c1-2-24-14-18(23)21-12-16(17(22)13-21)20-10-8-19(9-11-20)15-6-4-3-5-7-15/h3-7,16-17,22H,2,8-14H2,1H3/t16-,17-/m1/s1
InChIKeyUPOZGUSNRKRTJZ-IAGOWNOFSA-N
MW333.43 g/mol
LogP0.42
Rot. Bonds5

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

2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 110108722) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID110108722
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCCOCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O3/c1-2-24-14-18(23)21-12-16(17(22)13-21)20-10-8-19(9-11-20)15-6-4-3-5-7-15/h3-7,16-17,22H,2,8-14H2,1H3/t16-,17-/m1/s1
InChIKeyUPOZGUSNRKRTJZ-IAGOWNOFSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone (CID 110108722) is 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is CCOCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is UPOZGUSNRKRTJZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-2-24-14-18(23)21-12-16(17(22)13-21)20-10-8-19(9-11-20)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-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone?
2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 333.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110108722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).