1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide

C13H18N2O3 — CID 143360223

IUPAC1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
SMILESC#CCCC(NC(=O)C1CCCN1C=O)C(C)=O
InChIInChI=1S/C13H18N2O3/c1-3-4-6-11(10(2)17)14-13(18)12-7-5-8-15(12)9-16/h1,9,11-12H,4-8H2,2H3,(H,14,18)
InChIKeyJEKZUSGACWANLB-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.09
Rot. Bonds6

About 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide

1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide (PubChem CID 143360223) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
PubChem CID143360223
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
SMILESC#CCCC(NC(=O)C1CCCN1C=O)C(C)=O
InChIInChI=1S/C13H18N2O3/c1-3-4-6-11(10(2)17)14-13(18)12-7-5-8-15(12)9-16/h1,9,11-12H,4-8H2,2H3,(H,14,18)
InChIKeyJEKZUSGACWANLB-UHFFFAOYSA-N
XLogP0.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 88557039
N-(1-ethoxy-2-oxopropyl)-1-formylpyrrolidine-2-carboxamide
CID 143544049
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143354931
butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143360159
1-methyl-N-(2-oxoheptan-3-yl)pyrrolidine-2-carboxamide
CID 143358047
(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide
CID 167001038
(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
CID 143105746
(2S)-1-formylpiperidine-2-carboxylic acid
CID 65439701
[(2S)-2-[[(2S)-1-formylpiperidine-2-carbonyl]amino]-2-phenylethyl] acetate
CID 71545477
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine
CID 143357328
N-(3-fluoro-2-oxopropyl)-1-formylpyrrolidine-2-carboxamide
CID 126680418
1-[2-[[3,3-dimethyl-1-(3-methyl-2,5-dioxoimidazolidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;ethane;methane;propane;N-prop-2-enylformamide;prop-1-yne
CID 143100419

Frequently Asked Questions

What is the IUPAC name of 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide (CID 143360223) is 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide is C#CCCC(NC(=O)C1CCCN1C=O)C(C)=O.
What is the InChIKey of 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is JEKZUSGACWANLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-4-6-11(10(2)17)14-13(18)12-7-5-8-15(12)9-16/h1,9,11-12H,4-8H2,2H3,(H,14,18).
What are the key properties of 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?
1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143360223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).