1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid

C14H24N2O2 — CID 106713241

IUPAC1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCCCC(C)(C)C#N
InChIInChI=1S/C14H24N2O2/c1-11-12(13(17)18)6-9-16(11)8-5-4-7-14(2,3)10-15/h11-12H,4-9H2,1-3H3,(H,17,18)
InChIKeyVLBSTMUWUJHJNB-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.50
Rot. Bonds6

About 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid

1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 106713241) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID106713241
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCCCC(C)(C)C#N
InChIInChI=1S/C14H24N2O2/c1-11-12(13(17)18)6-9-16(11)8-5-4-7-14(2,3)10-15/h11-12H,4-9H2,1-3H3,(H,17,18)
InChIKeyVLBSTMUWUJHJNB-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid (CID 106713241) is 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1CCCCC(C)(C)C#N.
What is the InChIKey of 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VLBSTMUWUJHJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-11-12(13(17)18)6-9-16(11)8-5-4-7-14(2,3)10-15/h11-12H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 252.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106713241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).