[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid

C20H24N2O7 — CID 14896490

IUPAC[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid
SMILESCC(=O)N(C)CC#CCN1CCC(OC(=O)c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2O3.C2H2O4/c1-15(21)19(2)11-6-7-12-20-13-10-17(14-20)23-18(22)16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9,17H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDWOFIJQXJYJFBF-UHFFFAOYSA-N
MW404.42 g/mol
LogP0.56
Rot. Bonds4

About [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid

[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid (PubChem CID 14896490) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid.

Molecular Properties

Compound Name[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid
PubChem CID14896490
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid
SMILESCC(=O)N(C)CC#CCN1CCC(OC(=O)c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2O3.C2H2O4/c1-15(21)19(2)11-6-7-12-20-13-10-17(14-20)23-18(22)16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9,17H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDWOFIJQXJYJFBF-UHFFFAOYSA-N
XLogP0.56
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid?
The IUPAC name of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid (CID 14896490) is [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid.
What is the SMILES notation for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid?
The canonical SMILES for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid is CC(=O)N(C)CC#CCN1CCC(OC(=O)c2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid?
The InChIKey is DWOFIJQXJYJFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.C2H2O4/c1-15(21)19(2)11-6-7-12-20-13-10-17(14-20)23-18(22)16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9,17H,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid?
[1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid has a molecular weight of 404.42 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[acetyl(methyl)amino]but-2-ynyl]pyrrolidin-3-yl] benzoate;oxalic acid is sourced from PubChem (CID 14896490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).