5-heptylpyrrolidine-2-carboxylic acid

C12H23NO2 — CID 112574667

IUPAC5-heptylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCC1CCC(C(=O)O)N1
InChIInChI=1S/C12H23NO2/c1-2-3-4-5-6-7-10-8-9-11(13-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyXDTKHHYTOHHFAE-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.55
Rot. Bonds7

About 5-heptylpyrrolidine-2-carboxylic acid

5-heptylpyrrolidine-2-carboxylic acid (PubChem CID 112574667) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-heptylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-heptylpyrrolidine-2-carboxylic acid
PubChem CID112574667
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-heptylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCC1CCC(C(=O)O)N1
InChIInChI=1S/C12H23NO2/c1-2-3-4-5-6-7-10-8-9-11(13-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyXDTKHHYTOHHFAE-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-octylpiperidine-2-carboxylic acid
CID 112574283
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
5-(3-methoxypropyl)pyrrolidine-2-carboxylic acid
CID 112574893
(2R,5S)-2,5-dipentylpyrrolidine
CID 15831903
2-hexyl-1,3-thiazinane-4-carboxylic acid
CID 60919531
2-dodecyl-1,3-thiazinane-4-carboxylic acid
CID 11782043
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
(2R,5R)-2-pentyl-5-propylpyrrolidine
CID 10846548
(2S,5R)-2-methyl-5-pentadecylpyrrolidine
CID 15722672
(2S,5S)-2-methyl-5-nonylpyrrolidine
CID 15722669
(2S,5S)-2-ethyl-5-pentylpyrrolidine
CID 71392396
(2R,4R)-2-heptyl-1,3-thiazolidine-4-carboxylic acid
CID 97292543

Frequently Asked Questions

What is the IUPAC name of 5-heptylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-heptylpyrrolidine-2-carboxylic acid (CID 112574667) is 5-heptylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-heptylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-heptylpyrrolidine-2-carboxylic acid is CCCCCCCC1CCC(C(=O)O)N1.
What is the InChIKey of 5-heptylpyrrolidine-2-carboxylic acid?
The InChIKey is XDTKHHYTOHHFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-10-8-9-11(13-10)12(14)15/h10-11,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 5-heptylpyrrolidine-2-carboxylic acid?
5-heptylpyrrolidine-2-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112574667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).