1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid

C17H33NO2 — CID 114866937

IUPAC1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(CC(C)C)CC(C)C)C1
InChIInChI=1S/C17H33NO2/c1-6-7-17(16(19)20)8-9-18(12-17)15(10-13(2)3)11-14(4)5/h13-15H,6-12H2,1-5H3,(H,19,20)
InChIKeyCAPBUUCWAPRGOR-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.02
Rot. Bonds8

About 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid

1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 114866937) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID114866937
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(CC(C)C)CC(C)C)C1
InChIInChI=1S/C17H33NO2/c1-6-7-17(16(19)20)8-9-18(12-17)15(10-13(2)3)11-14(4)5/h13-15H,6-12H2,1-5H3,(H,19,20)
InChIKeyCAPBUUCWAPRGOR-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid (CID 114866937) is 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(CC(C)C)CC(C)C)C1.
What is the InChIKey of 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is CAPBUUCWAPRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-6-7-17(16(19)20)8-9-18(12-17)15(10-13(2)3)11-14(4)5/h13-15H,6-12H2,1-5H3,(H,19,20).
What are the key properties of 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 283.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114866937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).