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

C10H15NO2 — CID 102785800

IUPAC1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid
SMILESCC#CCN1CCC(C)C1C(=O)O
InChIInChI=1S/C10H15NO2/c1-3-4-6-11-7-5-8(2)9(11)10(12)13/h8-9H,5-7H2,1-2H3,(H,12,13)
InChIKeyZLXPXCANNXHGPY-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.80
Rot. Bonds2

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

1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102785800) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102785800
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid
SMILESCC#CCN1CCC(C)C1C(=O)O
InChIInChI=1S/C10H15NO2/c1-3-4-6-11-7-5-8(2)9(11)10(12)13/h8-9H,5-7H2,1-2H3,(H,12,13)
InChIKeyZLXPXCANNXHGPY-UHFFFAOYSA-N
XLogP0.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.80
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-(cyclohexylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786041
1-[2-(dimethylamino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786056
2-but-2-ynyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895123
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785626
3-methyl-1-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 102785060
3-methyl-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrrolidine-2-carboxylic acid
CID 102784810
3-methyl-1-(2-sulfamoylethyl)pyrrolidine-2-carboxylic acid
CID 102784116
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784243
3-methyl-1-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454831
1-[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785922
1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785966
1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785259

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid (CID 102785800) is 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid is CC#CCN1CCC(C)C1C(=O)O.
What is the InChIKey of 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZLXPXCANNXHGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-4-6-11-7-5-8(2)9(11)10(12)13/h8-9H,5-7H2,1-2H3,(H,12,13).
What are the key properties of 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid?
1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102785800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).