2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid

C15H27NO4 — CID 70629846

IUPAC2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid
SMILESCCCCCCCC1(C(=O)O)CCC(C)(C(=O)O)N1C
InChIInChI=1S/C15H27NO4/c1-4-5-6-7-8-9-15(13(19)20)11-10-14(2,12(17)18)16(15)3/h4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZKBNUSNRFSFPRR-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.74
Rot. Bonds8

About 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid

2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid (PubChem CID 70629846) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid
PubChem CID70629846
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid
SMILESCCCCCCCC1(C(=O)O)CCC(C)(C(=O)O)N1C
InChIInChI=1S/C15H27NO4/c1-4-5-6-7-8-9-15(13(19)20)11-10-14(2,12(17)18)16(15)3/h4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZKBNUSNRFSFPRR-UHFFFAOYSA-N
XLogP2.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
CID 139787373
(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 159872943
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid?
The IUPAC name of 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid (CID 70629846) is 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid.
What is the SMILES notation for 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid?
The canonical SMILES for 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid is CCCCCCCC1(C(=O)O)CCC(C)(C(=O)O)N1C.
What is the InChIKey of 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid?
The InChIKey is ZKBNUSNRFSFPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-5-6-7-8-9-15(13(19)20)11-10-14(2,12(17)18)16(15)3/h4-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid?
2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid is sourced from PubChem (CID 70629846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).