(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate

C16H23NO4 — CID 115966761

IUPAC(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate
SMILESCCOc1ccc(OC(=O)CN2CCC(C(C)O)C2)cc1
InChIInChI=1S/C16H23NO4/c1-3-20-14-4-6-15(7-5-14)21-16(19)11-17-9-8-13(10-17)12(2)18/h4-7,12-13,18H,3,8-11H2,1-2H3
InChIKeyXJJIDUBCHYNFIO-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.69
Rot. Bonds6

About (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate

(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate (PubChem CID 115966761) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate
PubChem CID115966761
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate
SMILESCCOc1ccc(OC(=O)CN2CCC(C(C)O)C2)cc1
InChIInChI=1S/C16H23NO4/c1-3-20-14-4-6-15(7-5-14)21-16(19)11-17-9-8-13(10-17)12(2)18/h4-7,12-13,18H,3,8-11H2,1-2H3
InChIKeyXJJIDUBCHYNFIO-UHFFFAOYSA-N
XLogP1.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate?
The IUPAC name of (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate (CID 115966761) is (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate is CCOc1ccc(OC(=O)CN2CCC(C(C)O)C2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate?
The InChIKey is XJJIDUBCHYNFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-20-14-4-6-15(7-5-14)21-16(19)11-17-9-8-13(10-17)12(2)18/h4-7,12-13,18H,3,8-11H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate?
(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate has a molecular weight of 293.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 115966761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).