3-hexylpyrrolidine-3-carboxylic acid

C11H21NO2 — CID 63140617

IUPAC3-hexylpyrrolidine-3-carboxylic acid
SMILESCCCCCCC1(C(=O)O)CCNC1
InChIInChI=1S/C11H21NO2/c1-2-3-4-5-6-11(10(13)14)7-8-12-9-11/h12H,2-9H2,1H3,(H,13,14)
InChIKeyBTJGTKBDNVOKHP-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.02
Rot. Bonds6

About 3-hexylpyrrolidine-3-carboxylic acid

3-hexylpyrrolidine-3-carboxylic acid (PubChem CID 63140617) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-hexylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-hexylpyrrolidine-3-carboxylic acid
PubChem CID63140617
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-hexylpyrrolidine-3-carboxylic acid
SMILESCCCCCCC1(C(=O)O)CCNC1
InChIInChI=1S/C11H21NO2/c1-2-3-4-5-6-11(10(13)14)7-8-12-9-11/h12H,2-9H2,1H3,(H,13,14)
InChIKeyBTJGTKBDNVOKHP-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.02
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

1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
3-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63141172
3-(6-hydroxyhexyl)piperidine-3-carboxylic acid
CID 107704736
1-(3-ethylpyrrolidin-3-yl)nonan-1-one
CID 116570178
4-(5-hydroxypentyl)piperidine-4-carboxylic acid
CID 79424853
chloroethane;3-propylpiperidine-3-carboxylic acid
CID 158782961
3-ethyl-N-octylpyrrolidine-3-carboxamide
CID 115567862
3-(4-methoxybutyl)piperidine-3-carboxylic acid
CID 104648540
3-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 63140661
(3R)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 124593028

Frequently Asked Questions

What is the IUPAC name of 3-hexylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-hexylpyrrolidine-3-carboxylic acid (CID 63140617) is 3-hexylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-hexylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-hexylpyrrolidine-3-carboxylic acid is CCCCCCC1(C(=O)O)CCNC1.
What is the InChIKey of 3-hexylpyrrolidine-3-carboxylic acid?
The InChIKey is BTJGTKBDNVOKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-3-4-5-6-11(10(13)14)7-8-12-9-11/h12H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-hexylpyrrolidine-3-carboxylic acid?
3-hexylpyrrolidine-3-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63140617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).