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

C13H20N2O5 — CID 21153106

IUPAC1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCC1CCC(=O)N1CC#CCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C11H18N2O.C2H2O4/c1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3-1(4)2(5)6/h10H,6-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZKSBEWMAEAQNTA-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.28
Rot. Bonds2

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

1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (PubChem CID 21153106) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
PubChem CID21153106
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid
SMILESCC1CCC(=O)N1CC#CCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C11H18N2O.C2H2O4/c1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3-1(4)2(5)6/h10H,6-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyZKSBEWMAEAQNTA-UHFFFAOYSA-N
XLogP-0.28
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.28
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-(4-(dimethylamino)-2-butynyl)-5-methyl-, ethanedioate (2:3)
CID 3055061
2-Pyrrolidinone, 1-(4-(dimethylamino)-2-butynyl)-5-methyl-, (R)-, ethanedioate (2:3)
CID 3062662
2-Pyrrolidinone, 1-(4-(dimethylamino)-2-butynyl)-5-methyl-, (S)-, ethanedioate (2:3)
CID 3062664
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
2-Pyrrolidinone, 1-(4-(diethylamino)-2-butynyl)-5-methyl-, ethanedioate (2:3)
CID 3086899
2-Pyrrolidinone, 1-(4-(1-azetidinyl)-2-butynyl)-5-methyl-, ethanedioate (1:1)
CID 3086901
2-Pyrrolidinone, 1-(4-(ethylmethylamino)-2-butynyl)-5-methyl-, ethanedioate (2:3)
CID 3086905
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid (CID 21153106) is 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid.
What is the SMILES notation for 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The canonical SMILES for 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is CC1CCC(=O)N1CC#CCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
The InChIKey is ZKSBEWMAEAQNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C2H2O4/c1-10-6-7-11(14)13(10)9-5-4-8-12(2)3;3-1(4)2(5)6/h10H,6-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid?
1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid has a molecular weight of 284.31 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one;oxalic acid is sourced from PubChem (CID 21153106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).