oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine

C17H25NO5 — CID 70682048

IUPACoxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine
SMILESO=C(O)C(=O)O.c1ccc(CCCOCCN2CCCC2)cc1
InChIInChI=1S/C15H23NO.C2H2O4/c1-2-7-15(8-3-1)9-6-13-17-14-12-16-10-4-5-11-16;3-1(4)2(5)6/h1-3,7-8H,4-6,9-14H2;(H,3,4)(H,5,6)
InChIKeyBQCBLNCPTMSZGV-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.89
Rot. Bonds7

About oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine

oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine (PubChem CID 70682048) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Nameoxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine
PubChem CID70682048
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameoxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine
SMILESO=C(O)C(=O)O.c1ccc(CCCOCCN2CCCC2)cc1
InChIInChI=1S/C15H23NO.C2H2O4/c1-2-7-15(8-3-1)9-6-13-17-14-12-16-10-4-5-11-16;3-1(4)2(5)6/h1-3,7-8H,4-6,9-14H2;(H,3,4)(H,5,6)
InChIKeyBQCBLNCPTMSZGV-UHFFFAOYSA-N
XLogP1.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-Methyl-1-(3-phenyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004630
1-Methyl-1-(3-p-tolyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004738
3-Phenylpropyl pyrrolidin-1-ylacetate
CID 3713301
N-butyl-N-[2-(3-phenylpropoxy)ethyl]butan-1-amine;oxalic acid
CID 70684164
N-methyl-2-phenyl-N-[2-(3-phenylpropoxy)ethyl]ethanamine;oxalic acid
CID 70688414
N-methyl-3-phenyl-N-[2-(3-phenylpropoxy)ethyl]propan-1-amine;oxalic acid
CID 70688416
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid
CID 70696701
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052
N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
CID 70682054
oxalic acid;N-[2-(3-phenylpropoxy)ethyl]-N-propylpropan-1-amine
CID 70684168
oxalic acid;N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 70684170

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine?
The IUPAC name of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine (CID 70682048) is oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine.
What is the SMILES notation for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine?
The canonical SMILES for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine is O=C(O)C(=O)O.c1ccc(CCCOCCN2CCCC2)cc1.
What is the InChIKey of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine?
The InChIKey is BQCBLNCPTMSZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C2H2O4/c1-2-7-15(8-3-1)9-6-13-17-14-12-16-10-4-5-11-16;3-1(4)2(5)6/h1-3,7-8H,4-6,9-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine?
oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine has a molecular weight of 323.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]pyrrolidine is sourced from PubChem (CID 70682048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).