[1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

C18H27NO4 — CID 3057784

IUPAC[1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCOCCO)C1C
InChIInChI=1S/C18H27NO4/c1-3-17(21)23-18(16-7-5-4-6-8-16)9-10-19(15(18)2)11-13-22-14-12-20/h4-8,15,20H,3,9-14H2,1-2H3
InChIKeyVESLVDYMKPUAJK-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.94
Rot. Bonds8

About [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

[1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (PubChem CID 3057784) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
PubChem CID3057784
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCOCCO)C1C
InChIInChI=1S/C18H27NO4/c1-3-17(21)23-18(16-7-5-4-6-8-16)9-10-19(15(18)2)11-13-22-14-12-20/h4-8,15,20H,3,9-14H2,1-2H3
InChIKeyVESLVDYMKPUAJK-UHFFFAOYSA-N
XLogP1.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The IUPAC name of [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (CID 3057784) is [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CCOCCO)C1C.
What is the InChIKey of [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The InChIKey is VESLVDYMKPUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-17(21)23-18(16-7-5-4-6-8-16)9-10-19(15(18)2)11-13-22-14-12-20/h4-8,15,20H,3,9-14H2,1-2H3.
What are the key properties of [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
[1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate has a molecular weight of 321.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-hydroxyethoxy)ethyl]-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3057784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).