3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid

C12H13Cl2NO4 — CID 66811047

IUPAC3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid
SMILESClc1cc(Cl)cc(C2CCNC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H11Cl2N.C2H2O4/c11-9-3-8(4-10(12)5-9)7-1-2-13-6-7;3-1(4)2(5)6/h3-5,7,13H,1-2,6H2;(H,3,4)(H,5,6)
InChIKeyMTBQOJRZXMGHQL-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.23
Rot. Bonds1

About 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid

3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid (PubChem CID 66811047) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid
PubChem CID66811047
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid
SMILESClc1cc(Cl)cc(C2CCNC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H11Cl2N.C2H2O4/c11-9-3-8(4-10(12)5-9)7-1-2-13-6-7;3-1(4)2(5)6/h3-5,7,13H,1-2,6H2;(H,3,4)(H,5,6)
InChIKeyMTBQOJRZXMGHQL-UHFFFAOYSA-N
XLogP2.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chlorobenzyl)pyrrolidine oxalate
CID 2735373
3-(4-Chlorophenyl)pyrrolidine oxalate
CID 17749748
3-(2-Chlorophenyl)pyrrolidine oxalate
CID 17749752
3-(4-Chlorobenzyl)pyrrolidine oxalate
CID 17749753
Acetic acid;3-(3,5-dichlorophenyl)pyrrolidine;formic acid
CID 143921909
2-[4-(3,5-Dichlorophenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid
CID 149109994
(2,6-Dichlorophenyl)methyl-prop-2-enylazanium;2-hydroxy-2-oxoacetate
CID 21230627
3-Phenylpyrrolidine oxalate
CID 44120694
2-(4-Chloro-phenyl)-pyrrolidine oxalic acid salt
CID 44890770

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid (CID 66811047) is 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid is Clc1cc(Cl)cc(C2CCNC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid?
The InChIKey is MTBQOJRZXMGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N.C2H2O4/c11-9-3-8(4-10(12)5-9)7-1-2-13-6-7;3-1(4)2(5)6/h3-5,7,13H,1-2,6H2;(H,3,4)(H,5,6).
What are the key properties of 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid?
3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid has a molecular weight of 306.15 g/mol, XLogP of 2.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)pyrrolidine;oxalic acid is sourced from PubChem (CID 66811047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).