(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid

C18H23NO6S — CID 66588433

IUPAC(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@@H]1CCN(CCOCCc2ccc3ccsc3c2)C1
InChIInChI=1S/C16H21NO2S.C2H2O4/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-14-5-10-20-16(14)11-13;3-1(4)2(5)6/h1-2,5,10-11,15,18H,3-4,6-9,12H2;(H,3,4)(H,5,6)/t15-;/m1./s1
InChIKeyXQGLQBFYFLTTPC-XFULWGLBSA-N
MW381.45 g/mol
LogP1.68
Rot. Bonds6

About (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid

(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid (PubChem CID 66588433) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid.

Molecular Properties

Compound Name(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
PubChem CID66588433
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@@H]1CCN(CCOCCc2ccc3ccsc3c2)C1
InChIInChI=1S/C16H21NO2S.C2H2O4/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-14-5-10-20-16(14)11-13;3-1(4)2(5)6/h1-2,5,10-11,15,18H,3-4,6-9,12H2;(H,3,4)(H,5,6)/t15-;/m1./s1
InChIKeyXQGLQBFYFLTTPC-XFULWGLBSA-N
XLogP1.68
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid?
The IUPAC name of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid (CID 66588433) is (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid.
What is the SMILES notation for (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid?
The canonical SMILES for (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid is O=C(O)C(=O)O.O[C@@H]1CCN(CCOCCc2ccc3ccsc3c2)C1.
What is the InChIKey of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid?
The InChIKey is XQGLQBFYFLTTPC-XFULWGLBSA-N. The full InChI is InChI=1S/C16H21NO2S.C2H2O4/c18-15-3-6-17(12-15)7-9-19-8-4-13-1-2-14-5-10-20-16(14)11-13;3-1(4)2(5)6/h1-2,5,10-11,15,18H,3-4,6-9,12H2;(H,3,4)(H,5,6)/t15-;/m1./s1.
What are the key properties of (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid?
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid has a molecular weight of 381.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid is sourced from PubChem (CID 66588433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).