2-hexyl-1-methylpyrrolidine-2-carboxylic acid

C12H23NO2 — CID 68621509

IUPAC2-hexyl-1-methylpyrrolidine-2-carboxylic acid
SMILESCCCCCCC1(C(=O)O)CCCN1C
InChIInChI=1S/C12H23NO2/c1-3-4-5-6-8-12(11(14)15)9-7-10-13(12)2/h3-10H2,1-2H3,(H,14,15)
InChIKeyAJVIKOLXXYEQFH-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.51
Rot. Bonds6

About 2-hexyl-1-methylpyrrolidine-2-carboxylic acid

2-hexyl-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 68621509) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-hexyl-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-1-methylpyrrolidine-2-carboxylic acid
PubChem CID68621509
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-hexyl-1-methylpyrrolidine-2-carboxylic acid
SMILESCCCCCCC1(C(=O)O)CCCN1C
InChIInChI=1S/C12H23NO2/c1-3-4-5-6-8-12(11(14)15)9-7-10-13(12)2/h3-10H2,1-2H3,(H,14,15)
InChIKeyAJVIKOLXXYEQFH-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650
1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
2-heptyl-1,5-dimethylpyrrolidine-2,5-dicarboxylic acid
CID 70629846
1-decyl-2-hydroxypyrrolidine-2-carboxylic acid
CID 66691415
1-methyl-2-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 71298904
1-(2-ethylsulfonylethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978791
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
3-ethyl-1-nonylpiperidine-3-carboxylic acid
CID 63137490
(2R)-1-butyl-2-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylic acid
CID 163255464
(2S,4R)-1-hexadecanoyl-2-hexadecyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 159872943

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-hexyl-1-methylpyrrolidine-2-carboxylic acid (CID 68621509) is 2-hexyl-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-hexyl-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-hexyl-1-methylpyrrolidine-2-carboxylic acid is CCCCCCC1(C(=O)O)CCCN1C.
What is the InChIKey of 2-hexyl-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is AJVIKOLXXYEQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-5-6-8-12(11(14)15)9-7-10-13(12)2/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 2-hexyl-1-methylpyrrolidine-2-carboxylic acid?
2-hexyl-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68621509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).