1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid

C10H13NO3 — CID 107986829

IUPAC1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC#CC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C10H13NO3/c1-3-4-9(12)11-6-5-8(7(11)2)10(13)14/h7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyFIGGTSOQEWHNLU-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.33
Rot. Bonds1

About 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid

1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 107986829) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID107986829
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC#CC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C10H13NO3/c1-3-4-9(12)11-6-5-8(7(11)2)10(13)14/h7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyFIGGTSOQEWHNLU-UHFFFAOYSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.33
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

(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
2-methyl-1-prop-2-enoylpyrrolidine-3-carboxylic acid
CID 79364112
2-methyl-1-(4-methylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 79363721
2-methyl-1-(3-methylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383271
1-(azetidine-3-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371917
1-[2-(4-aminophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371706
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
(2S)-3-hydroxy-2-methylpiperidine-1,4-dicarboxylic acid
CID 69349311
2-methyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 79383102
1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
CID 131067309
2-methyl-1-[3-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 79372570
N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide
CID 155955010

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid (CID 107986829) is 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid is CC#CC(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FIGGTSOQEWHNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-4-9(12)11-6-5-8(7(11)2)10(13)14/h7-8H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid?
1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107986829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).