methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate

C14H22N2O3 — CID 550731

IUPACmethyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C14H22N2O3/c1-15(13(17)7-8-14(18)19-2)9-3-4-10-16-11-5-6-12-16/h5-12H2,1-2H3
InChIKeyRIVRWNPTJMEYJD-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.50
Rot. Bonds5

About methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate

methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate (PubChem CID 550731) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate
PubChem CID550731
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C14H22N2O3/c1-15(13(17)7-8-14(18)19-2)9-3-4-10-16-11-5-6-12-16/h5-12H2,1-2H3
InChIKeyRIVRWNPTJMEYJD-UHFFFAOYSA-N
XLogP0.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Carboxypropionamide, N-methyl-N-[4-(1-pyrrolidinyl)-2-butynyl]-
CID 551031
Methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate;oxalic acid
CID 49859871
Methyl 4-{bis[2-(dimethylamino)ethyl]amino}-4-oxobutanoate
CID 228369
Methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate
CID 116991736
Methyl 4-(dipropylamino)-4-oxobutanoate
CID 245465
Methyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate
CID 10932786
Methyl 4-(diethylamino)-4-oxobutanoate
CID 14530136
Methyl 1-butyl-5-oxopyrrolidine-3-carboxylate
CID 50874105
Butanoic acid, 4-[methyl[4-(1-pyrrolidinyl)-2-butynyl]amino]-, methyl ester
CID 579788
(4-Oxo-4-pyrrolidin-1-ylbutyl) acetate
CID 12169294
Ethyl 4-(2-oxopyrrolidin-1-yl)butanoate
CID 12498087
Methyl 4-(2-oxopyrrolidin-1-yl)butanoate
CID 15643955

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate (CID 550731) is methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate is COC(=O)CCC(=O)N(C)CC#CCN1CCCC1.
What is the InChIKey of methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate?
The InChIKey is RIVRWNPTJMEYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-15(13(17)7-8-14(18)19-2)9-3-4-10-16-11-5-6-12-16/h5-12H2,1-2H3.
What are the key properties of methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate?
methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate has a molecular weight of 266.34 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-4-oxobutanoate is sourced from PubChem (CID 550731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).