(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate

C14H19NO5 — CID 79410220

IUPAC(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate
SMILESCCOc1ccc(OC(=O)CN2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H19NO5/c1-2-19-10-3-5-11(6-4-10)20-14(18)9-15-7-12(16)13(17)8-15/h3-6,12-13,16-17H,2,7-9H2,1H3/t12-,13+
InChIKeyRWAYMQDYYKVIRO-BETUJISGSA-N
MW281.31 g/mol
LogP0.03
Rot. Bonds5

About (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate

(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate (PubChem CID 79410220) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate
PubChem CID79410220
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate
SMILESCCOc1ccc(OC(=O)CN2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C14H19NO5/c1-2-19-10-3-5-11(6-4-10)20-14(18)9-15-7-12(16)13(17)8-15/h3-6,12-13,16-17H,2,7-9H2,1H3/t12-,13+
InChIKeyRWAYMQDYYKVIRO-BETUJISGSA-N
XLogP0.03
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) 2-[(3R)-3-hydroxypyrrolidin-1-yl]acetate
CID 66291413
(4-ethoxyphenyl) 2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetate
CID 62372596
(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate
CID 115966761
(4-ethoxyphenyl) 2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetate
CID 63263850
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(4-ethoxyphenyl)ethanone
CID 93026036
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
CID 116819452
(4-ethoxyphenyl) 2-(2-aminopropylsulfanyl)acetate
CID 66216968
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
2-[1-[2-(4-ethoxyphenoxy)ethyl]azetidin-3-yl]acetic acid
CID 64617332

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate?
The IUPAC name of (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate (CID 79410220) is (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate.
What is the SMILES notation for (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate?
The canonical SMILES for (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate is CCOc1ccc(OC(=O)CN2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate?
The InChIKey is RWAYMQDYYKVIRO-BETUJISGSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-19-10-3-5-11(6-4-10)20-14(18)9-15-7-12(16)13(17)8-15/h3-6,12-13,16-17H,2,7-9H2,1H3/t12-,13+.
What are the key properties of (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate?
(4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate has a molecular weight of 281.31 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetate is sourced from PubChem (CID 79410220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).