(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid

C15H22N2O5 — CID 3062681

IUPAC(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid
SMILESC[C@H]1CCC(=O)N1CC#CCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O.C2H2O4/c1-12-6-7-13(16)15(12)11-5-4-10-14-8-2-3-9-14;3-1(4)2(5)6/h12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6)/t12-;/m0./s1
InChIKeyREELIAMKBANGTI-YDALLXLXSA-N
MW310.35 g/mol
LogP0.25
Rot. Bonds2

About (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid

(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid (PubChem CID 3062681) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid.

Molecular Properties

Compound Name(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid
PubChem CID3062681
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid
SMILESC[C@H]1CCC(=O)N1CC#CCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O.C2H2O4/c1-12-6-7-13(16)15(12)11-5-4-10-14-8-2-3-9-14;3-1(4)2(5)6/h12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6)/t12-;/m0./s1
InChIKeyREELIAMKBANGTI-YDALLXLXSA-N
XLogP0.25
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.25
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-(1-pyrrolidinyl)butyl)-, ethanedioate (1:1)
CID 199267
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-(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
Oxalic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 21127060

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid?
The IUPAC name of (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid (CID 3062681) is (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid.
What is the SMILES notation for (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid?
The canonical SMILES for (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid is C[C@H]1CCC(=O)N1CC#CCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid?
The InChIKey is REELIAMKBANGTI-YDALLXLXSA-N. The full InChI is InChI=1S/C13H20N2O.C2H2O4/c1-12-6-7-13(16)15(12)11-5-4-10-14-8-2-3-9-14;3-1(4)2(5)6/h12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6)/t12-;/m0./s1.
What are the key properties of (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid?
(5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid has a molecular weight of 310.35 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one;oxalic acid is sourced from PubChem (CID 3062681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).