1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid

C23H23NO6 — CID 23323852

IUPAC1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CN(Cc2ccccc2)CC1Oc1cccc2ccccc12
InChIInChI=1S/C21H21NO2.C2H2O4/c23-19-14-22(13-16-7-2-1-3-8-16)15-21(19)24-20-12-6-10-17-9-4-5-11-18(17)20;3-1(4)2(5)6/h1-12,19,21,23H,13-15H2;(H,3,4)(H,5,6)
InChIKeyYLGWDNXLWSRKND-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.62
Rot. Bonds4

About 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid

1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid (PubChem CID 23323852) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid
PubChem CID23323852
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CN(Cc2ccccc2)CC1Oc1cccc2ccccc12
InChIInChI=1S/C21H21NO2.C2H2O4/c23-19-14-22(13-16-7-2-1-3-8-16)15-21(19)24-20-12-6-10-17-9-4-5-11-18(17)20;3-1(4)2(5)6/h1-12,19,21,23H,13-15H2;(H,3,4)(H,5,6)
InChIKeyYLGWDNXLWSRKND-UHFFFAOYSA-N
XLogP2.62
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid?
The IUPAC name of 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid (CID 23323852) is 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid.
What is the SMILES notation for 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid?
The canonical SMILES for 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid is O=C(O)C(=O)O.OC1CN(Cc2ccccc2)CC1Oc1cccc2ccccc12.
What is the InChIKey of 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid?
The InChIKey is YLGWDNXLWSRKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2.C2H2O4/c23-19-14-22(13-16-7-2-1-3-8-16)15-21(19)24-20-12-6-10-17-9-4-5-11-18(17)20;3-1(4)2(5)6/h1-12,19,21,23H,13-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid?
1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid has a molecular weight of 409.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-naphthalen-1-yloxypyrrolidin-3-ol;oxalic acid is sourced from PubChem (CID 23323852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).