1-but-2-ynoylpyrrolidine-2-carboxamide

C9H12N2O2 — CID 126990678

IUPAC1-but-2-ynoylpyrrolidine-2-carboxamide
SMILESCC#CC(=O)N1CCCC1C(N)=O
InChIInChI=1S/C9H12N2O2/c1-2-4-8(12)11-6-3-5-7(11)9(10)13/h7H,3,5-6H2,1H3,(H2,10,13)
InChIKeyQEQLTPUAEDXSFN-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.51
Rot. Bonds1

About 1-but-2-ynoylpyrrolidine-2-carboxamide

1-but-2-ynoylpyrrolidine-2-carboxamide (PubChem CID 126990678) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-but-2-ynoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-but-2-ynoylpyrrolidine-2-carboxamide
PubChem CID126990678
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-but-2-ynoylpyrrolidine-2-carboxamide
SMILESCC#CC(=O)N1CCCC1C(N)=O
InChIInChI=1S/C9H12N2O2/c1-2-4-8(12)11-6-3-5-7(11)9(10)13/h7H,3,5-6H2,1H3,(H2,10,13)
InChIKeyQEQLTPUAEDXSFN-UHFFFAOYSA-N
XLogP-0.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-ynoyl-N-methylpyrrolidine-2-carboxamide
CID 154942807
(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
CID 70321115
1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one
CID 166968902
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
1-oxaldehydoylpiperidine-2-carboxamide
CID 123380194
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carboxamide
CID 11042691
2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61200145
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoylpyrrolidine-2-carboxamide?
The IUPAC name of 1-but-2-ynoylpyrrolidine-2-carboxamide (CID 126990678) is 1-but-2-ynoylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-but-2-ynoylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-but-2-ynoylpyrrolidine-2-carboxamide is CC#CC(=O)N1CCCC1C(N)=O.
What is the InChIKey of 1-but-2-ynoylpyrrolidine-2-carboxamide?
The InChIKey is QEQLTPUAEDXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-4-8(12)11-6-3-5-7(11)9(10)13/h7H,3,5-6H2,1H3,(H2,10,13).
What are the key properties of 1-but-2-ynoylpyrrolidine-2-carboxamide?
1-but-2-ynoylpyrrolidine-2-carboxamide has a molecular weight of 180.21 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126990678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).