1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid

C14H20N2O5 — CID 3086901

IUPAC1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCC1CCC(=O)N1CC#CCN1CCC1.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O.C2H2O4/c1-11-5-6-12(15)14(11)10-3-2-7-13-8-4-9-13;3-1(4)2(5)6/h11H,4-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyMFSZWUDKCKSQTK-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.14
Rot. Bonds2

About 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid

1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (PubChem CID 3086901) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
PubChem CID3086901
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCC1CCC(=O)N1CC#CCN1CCC1.O=C(O)C(=O)O
InChIInChI=1S/C12H18N2O.C2H2O4/c1-11-5-6-12(15)14(11)10-3-2-7-13-8-4-9-13;3-1(4)2(5)6/h11H,4-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyMFSZWUDKCKSQTK-UHFFFAOYSA-N
XLogP-0.14
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrrolidinone, 1-(1-methyl-4-(1-pyrrolidinyl)-2-butynyl)-, (R)-, ethanedioate (1:1)
CID 3062679
2-Pyrrolidinone, 1-(1-methyl-4-(1-pyrrolidinyl)-2-butynyl)-, (S)-, ethanedioate (1:1)
CID 3062681
N-[4-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid
CID 14896481
N-[4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]but-2-ynyl]-N-methylacetamide;oxalic acid
CID 14896483
BR 402
CID 3081169
1-[3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 67920568
1-[3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynyl]pyrrolidin-2-one;oxalic acid
CID 67920585
1-[(2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-1-yl]ethanone;oxalic acid
CID 67920655
1-[4-(Dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
CID 21153106
1-[4-(Diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
CID 21156193
1-[4-[Ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
CID 21156196

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The IUPAC name of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (CID 3086901) is 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.
What is the SMILES notation for 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The canonical SMILES for 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is CC1CCC(=O)N1CC#CCN1CCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The InChIKey is MFSZWUDKCKSQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C2H2O4/c1-11-5-6-12(15)14(11)10-3-2-7-13-8-4-9-13;3-1(4)2(5)6/h11H,4-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid has a molecular weight of 296.32 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is sourced from PubChem (CID 3086901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).