3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid

C13H16ClNO4 — CID 2735373

IUPAC3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid
SMILESClc1ccccc1CC1CCNC1.O=C(O)C(=O)O
InChIInChI=1S/C11H14ClN.C2H2O4/c12-11-4-2-1-3-10(11)7-9-5-6-13-8-9;3-1(4)2(5)6/h1-4,9,13H,5-8H2;(H,3,4)(H,5,6)
InChIKeyDOBUHHQDOVDBFQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.65
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid

3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid (PubChem CID 2735373) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid
PubChem CID2735373
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid
SMILESClc1ccccc1CC1CCNC1.O=C(O)C(=O)O
InChIInChI=1S/C11H14ClN.C2H2O4/c12-11-4-2-1-3-10(11)7-9-5-6-13-8-9;3-1(4)2(5)6/h1-4,9,13H,5-8H2;(H,3,4)(H,5,6)
InChIKeyDOBUHHQDOVDBFQ-UHFFFAOYSA-N
XLogP1.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.65
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

N-[2-(2-chlorophenyl)ethyl]glycine
CID 13236090
2-(4-Chloro-3-methylphenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733576
N-[3-(4-chlorophenyl)-3-(disulfanyl)propyl]butan-1-amine;oxalic acid
CID 292123
3-(4-Chlorophenyl)pyrrolidine oxalate
CID 17749748
3-(4-Methylphenyl)pyrrolidine oxalate
CID 17749750
3-(2-Chlorophenyl)pyrrolidine oxalate
CID 17749752
3-(4-Chlorobenzyl)pyrrolidine oxalate
CID 17749753
4-[Bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate
CID 23036429
3-(3,5-Dichlorophenyl)pyrrolidine oxalate
CID 66811047
Acetic acid;4-[2-(4-chlorophenyl)ethyl]piperidine
CID 85687185
2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid
CID 174720818
N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052893

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid (CID 2735373) is 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid is Clc1ccccc1CC1CCNC1.O=C(O)C(=O)O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid?
The InChIKey is DOBUHHQDOVDBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN.C2H2O4/c12-11-4-2-1-3-10(11)7-9-5-6-13-8-9;3-1(4)2(5)6/h1-4,9,13H,5-8H2;(H,3,4)(H,5,6).
What are the key properties of 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid?
3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid has a molecular weight of 285.73 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2735373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).