methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate

C15H23N3O3 — CID 14254900

IUPACmethyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1CC#CCN1CCN(C)CC1
InChIInChI=1S/C15H23N3O3/c1-16-9-11-17(12-10-16)7-3-4-8-18-13(15(20)21-2)5-6-14(18)19/h13H,5-12H2,1-2H3
InChIKeyYBJONJDGBKEPKZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP-0.60
Rot. Bonds3

About methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate

methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 14254900) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID14254900
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1CC#CCN1CCN(C)CC1
InChIInChI=1S/C15H23N3O3/c1-16-9-11-17(12-10-16)7-3-4-8-18-13(15(20)21-2)5-6-14(18)19/h13H,5-12H2,1-2H3
InChIKeyYBJONJDGBKEPKZ-UHFFFAOYSA-N
XLogP-0.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
CID 158958204
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
methyl (2S)-5-oxo-1-(trimethylsilyloxymethyl)pyrrolidine-2-carboxylate
CID 10944700
ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate
CID 156787122
methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10570588
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350
methyl 5-oxo-1-(piperidin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 121208947
methyl (2S)-5-oxo-1-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 129495138
methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 102351523
methyl (2R)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 124604356

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate (CID 14254900) is methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1CC#CCN1CCN(C)CC1.
What is the InChIKey of methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YBJONJDGBKEPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-16-9-11-17(12-10-16)7-3-4-8-18-13(15(20)21-2)5-6-14(18)19/h13H,5-12H2,1-2H3.
What are the key properties of methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate?
methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 293.37 g/mol, XLogP of -0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 14254900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).