1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid

C20H30ClNO4 — CID 171154941

IUPAC1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid
SMILESCC(C)CCC(CCN1CCCC1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClN.C2H2O4/c1-15(2)5-6-17(11-14-20-12-3-4-13-20)16-7-9-18(19)10-8-16;3-1(4)2(5)6/h7-10,15,17H,3-6,11-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQTYPVMVWFMPGKO-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.50
Rot. Bonds7

About 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid

1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid (PubChem CID 171154941) has the molecular formula C20H30ClNO4 and a molecular weight of 383.92 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid
PubChem CID171154941
Molecular FormulaC20H30ClNO4
Molecular Weight383.92 g/mol
Exact Mass383.19
IUPAC Name1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid
SMILESCC(C)CCC(CCN1CCCC1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClN.C2H2O4/c1-15(2)5-6-17(11-14-20-12-3-4-13-20)16-7-9-18(19)10-8-16;3-1(4)2(5)6/h7-10,15,17H,3-6,11-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQTYPVMVWFMPGKO-UHFFFAOYSA-N
XLogP4.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid (CID 171154941) is 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid is CC(C)CCC(CCN1CCCC1)c1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid?
The InChIKey is QTYPVMVWFMPGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN.C2H2O4/c1-15(2)5-6-17(11-14-20-12-3-4-13-20)16-7-9-18(19)10-8-16;3-1(4)2(5)6/h7-10,15,17H,3-6,11-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid?
1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid has a molecular weight of 383.92 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 171154941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).