1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid

C16H18ClNO5 — CID 2961328

IUPAC1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid
SMILESClc1ccc(OCC#CCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H16ClNO.C2H2O4/c15-13-5-7-14(8-6-13)17-12-4-3-11-16-9-1-2-10-16;3-1(4)2(5)6/h5-8H,1-2,9-12H2;(H,3,4)(H,5,6)
InChIKeyVGWSRPADOSVEPS-UHFFFAOYSA-N
MW339.77 g/mol
LogP1.97
Rot. Bonds3

About 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid

1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid (PubChem CID 2961328) has the molecular formula C16H18ClNO5 and a molecular weight of 339.77 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid
PubChem CID2961328
Molecular FormulaC16H18ClNO5
Molecular Weight339.77 g/mol
Exact Mass339.09
IUPAC Name1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid
SMILESClc1ccc(OCC#CCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H16ClNO.C2H2O4/c15-13-5-7-14(8-6-13)17-12-4-3-11-16-9-1-2-10-16;3-1(4)2(5)6/h5-8H,1-2,9-12H2;(H,3,4)(H,5,6)
InChIKeyVGWSRPADOSVEPS-UHFFFAOYSA-N
XLogP1.97
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-Chlorophenoxy)-2-butyn-1-yl]isopropylamine oxalate
CID 2961051
4-[4-(4-Chlorophenoxy)-2-butyn-1-yl]morpholine oxalate
CID 2961620
1-[4-(4-Chlorophenoxy)butyl]piperidine;oxalic acid
CID 24761474
1-(3-Phenoxypropyl)pyrrolidine oxalate
CID 2841432
4-[2-(3-Chlorophenoxy)ethyl]morpholine ethanedioate
CID 644755
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2356201
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-chlorophenoxy)acetate
CID 2356343
1-[3-(3,4-Dichlorophenoxy)propyl]pyrrolidine oxalate
CID 2922343
1-[2-(3,4-Dichlorophenoxy)ethyl]piperidine oxalate
CID 2923281
1-[4-(4-Ethoxyphenoxy)butyl]pyrrolidine oxalate
CID 2924124
[2-(3-Chlorophenoxy)ethyl]dimethylamine oxalate
CID 2934029
[3-(3-Chlorophenoxy)propyl]dimethylamine oxalate
CID 2934928

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid (CID 2961328) is 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid is Clc1ccc(OCC#CCN2CCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid?
The InChIKey is VGWSRPADOSVEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO.C2H2O4/c15-13-5-7-14(8-6-13)17-12-4-3-11-16-9-1-2-10-16;3-1(4)2(5)6/h5-8H,1-2,9-12H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid?
1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid has a molecular weight of 339.77 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)but-2-ynyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2961328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).