2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid

C15H26N2O3 — CID 76992850

IUPAC2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C15H26N2O3/c1-10(2)13(17-7-5-6-8-17)9-16-14(18)11(3)12(4)15(19)20/h10,13H,5-9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyIRPMZNUVSRZDSE-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.64
Rot. Bonds6

About 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid (PubChem CID 76992850) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid
PubChem CID76992850
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C15H26N2O3/c1-10(2)13(17-7-5-6-8-17)9-16-14(18)11(3)12(4)15(19)20/h10,13H,5-9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyIRPMZNUVSRZDSE-UHFFFAOYSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobutanoic acid
CID 103496866
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclopropanecarboxamide
CID 60763644
2-(methylamino)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)acetamide
CID 61276217
2-(methylamino)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)propanamide
CID 62639167
3-methyl-N-(3-methyl-2-piperidin-1-ylbutyl)butanamide
CID 110402825
4-amino-2-methyl-N-(3-methyl-2-pyrrolidin-1-ylbutyl)butanamide
CID 80543957
3-methyl-5-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-5-oxopentanoic acid
CID 62964716
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]-3-oxopropanoic acid
CID 55049690
4-amino-N-(3-methyl-2-pyrrolidin-1-ylbutyl)butanamide
CID 61275431
N-(3-methyl-2-pyrrolidin-1-ylbutyl)pentanamide
CID 110402962
3-(tert-butylamino)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)propanamide
CID 61276030
(2S)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)pyrrolidine-2-carboxamide
CID 61273549

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid (CID 76992850) is 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC(C(C)C)N1CCCC1.
What is the InChIKey of 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is IRPMZNUVSRZDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-10(2)13(17-7-5-6-8-17)9-16-14(18)11(3)12(4)15(19)20/h10,13H,5-9H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).