1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H28N2O2 — CID 106984160

IUPAC1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CCCCC(C)(C)C#N)C1
InChIInChI=1S/C16H28N2O2/c1-13(2)16(14(19)20)8-10-18(12-16)9-6-5-7-15(3,4)11-17/h13H,5-10,12H2,1-4H3,(H,19,20)
InChIKeyFBGXJFGAZHCZNZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.14
Rot. Bonds7

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

1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984160) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984160
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CCCCC(C)(C)C#N)C1
InChIInChI=1S/C16H28N2O2/c1-13(2)16(14(19)20)8-10-18(12-16)9-6-5-7-15(3,4)11-17/h13H,5-10,12H2,1-4H3,(H,19,20)
InChIKeyFBGXJFGAZHCZNZ-UHFFFAOYSA-N
XLogP3.14
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.14
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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Related Compounds

1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984296
1-(5-cyano-5-methylhexyl)-3-propylpyrrolidine-3-carboxylic acid
CID 106713211
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984255
1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984208
1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 65254707
1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984266
1-(3-amino-2-methyl-3-oxopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984514
2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile
CID 106709915
2,2-dimethyl-6-(2,2,6,6-tetramethylmorpholin-4-yl)hexanenitrile
CID 106710148
6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
CID 106709889
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984160) is 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(CCCCC(C)(C)C#N)C1.
What is the InChIKey of 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FBGXJFGAZHCZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-13(2)16(14(19)20)8-10-18(12-16)9-6-5-7-15(3,4)11-17/h13H,5-10,12H2,1-4H3,(H,19,20).
What are the key properties of 1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 280.41 g/mol, XLogP of 3.14, 7 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)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).