bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid

C38H48N2O8 — CID 158692371

IUPACbis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid
SMILESO=C(O)C(=O)O.OC1CCN(CCOCCc2ccc3ccccc3c2)C1.OC1CCN(CCOCCc2ccc3ccccc3c2)C1
InChIInChI=1S/2C18H23NO2.C2H2O4/c2*20-18-7-9-19(14-18)10-12-21-11-8-15-5-6-16-3-1-2-4-17(16)13-15;3-1(4)2(5)6/h2*1-6,13,18,20H,7-12,14H2;(H,3,4)(H,5,6)
InChIKeyIKPZZZDMAYFQHF-UHFFFAOYSA-N
MW660.81 g/mol
LogP4.09
Rot. Bonds12

About bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid

bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid (PubChem CID 158692371) has the molecular formula C38H48N2O8 and a molecular weight of 660.81 g/mol. Its IUPAC name is bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid.

Molecular Properties

Compound Namebis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid
PubChem CID158692371
Molecular FormulaC38H48N2O8
Molecular Weight660.81 g/mol
Exact Mass660.34
IUPAC Namebis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid
SMILESO=C(O)C(=O)O.OC1CCN(CCOCCc2ccc3ccccc3c2)C1.OC1CCN(CCOCCc2ccc3ccccc3c2)C1
InChIInChI=1S/2C18H23NO2.C2H2O4/c2*20-18-7-9-19(14-18)10-12-21-11-8-15-5-6-16-3-1-2-4-17(16)13-15;3-1(4)2(5)6/h2*1-6,13,18,20H,7-12,14H2;(H,3,4)(H,5,6)
InChIKeyIKPZZZDMAYFQHF-UHFFFAOYSA-N
XLogP4.09
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
CID 66588433
(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680084
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680092
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
CID 172697943
1-[2-[2-(1-benzofuran-5-yl)ethoxy]ethyl]piperidin-3-ol
CID 23107075
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
4-methyl-1-(4-naphthalen-2-yloxybutyl)piperidine;oxalic acid
CID 2888640
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
CID 86597344
1-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62941147
[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-phenylmethanone
CID 19771944
1-[2-[4-(aminomethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62943937

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid?
The IUPAC name of bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid (CID 158692371) is bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid.
What is the SMILES notation for bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid?
The canonical SMILES for bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid is O=C(O)C(=O)O.OC1CCN(CCOCCc2ccc3ccccc3c2)C1.OC1CCN(CCOCCc2ccc3ccccc3c2)C1.
What is the InChIKey of bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid?
The InChIKey is IKPZZZDMAYFQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23NO2.C2H2O4/c2*20-18-7-9-19(14-18)10-12-21-11-8-15-5-6-16-3-1-2-4-17(16)13-15;3-1(4)2(5)6/h2*1-6,13,18,20H,7-12,14H2;(H,3,4)(H,5,6).
What are the key properties of bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid?
bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid has a molecular weight of 660.81 g/mol, XLogP of 4.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-(2-naphthalen-2-ylethoxy)ethyl]pyrrolidin-3-ol);oxalic acid is sourced from PubChem (CID 158692371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).