2-(4-chlorophenyl)pyrrolidine;oxalic acid

C12H14ClNO4 — CID 44890770

IUPAC2-(4-chlorophenyl)pyrrolidine;oxalic acid
SMILESClc1ccc(C2CCCN2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C10H12ClN.C2H2O4/c11-9-5-3-8(4-6-9)10-2-1-7-12-10;3-1(4)2(5)6/h3-6,10,12H,1-2,7H2;(H,3,4)(H,5,6)
InChIKeyBJCFNRHJYPXOOB-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.92
Rot. Bonds1

About 2-(4-chlorophenyl)pyrrolidine;oxalic acid

2-(4-chlorophenyl)pyrrolidine;oxalic acid (PubChem CID 44890770) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)pyrrolidine;oxalic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)pyrrolidine;oxalic acid
PubChem CID44890770
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-(4-chlorophenyl)pyrrolidine;oxalic acid
SMILESClc1ccc(C2CCCN2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C10H12ClN.C2H2O4/c11-9-5-3-8(4-6-9)10-2-1-7-12-10;3-1(4)2(5)6/h3-6,10,12H,1-2,7H2;(H,3,4)(H,5,6)
InChIKeyBJCFNRHJYPXOOB-UHFFFAOYSA-N
XLogP1.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.92
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

1-[(4-Chlorophenyl)methyl]azepane;oxalic acid
CID 23724162
N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
CID 23724213
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N',N'-dimethyl-, dioxalate
CID 32115
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N,N',N'-trimethyl-, dioxalate
CID 32117
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N-methyl-N'-propyl-, oxalate
CID 32121
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N'-propyl-, dioxalate
CID 32125
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
1-(2-chlorophenyl)-N1,N1-diethylethane-1,2-diamine oxalate
CID 71779171
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
CID 126460418
(4-Chloro-benzylamino)-acetic acid
CID 413853
3-((4-Chlorobenzyl)amino)propanoic acid
CID 3701512
2-{[(4-Chlorophenyl)methyl]amino}propanoic acid
CID 14259253

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)pyrrolidine;oxalic acid?
The IUPAC name of 2-(4-chlorophenyl)pyrrolidine;oxalic acid (CID 44890770) is 2-(4-chlorophenyl)pyrrolidine;oxalic acid.
What is the SMILES notation for 2-(4-chlorophenyl)pyrrolidine;oxalic acid?
The canonical SMILES for 2-(4-chlorophenyl)pyrrolidine;oxalic acid is Clc1ccc(C2CCCN2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)pyrrolidine;oxalic acid?
The InChIKey is BJCFNRHJYPXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN.C2H2O4/c11-9-5-3-8(4-6-9)10-2-1-7-12-10;3-1(4)2(5)6/h3-6,10,12H,1-2,7H2;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenyl)pyrrolidine;oxalic acid?
2-(4-chlorophenyl)pyrrolidine;oxalic acid has a molecular weight of 271.70 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)pyrrolidine;oxalic acid is sourced from PubChem (CID 44890770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).