1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H27NO2 — CID 106984296

IUPAC1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCCCCCN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-9-15-10-8-14(11-15,12(2)3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyBQJVQXLOWOENPS-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.00
Rot. Bonds7

About 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984296) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984296
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCCCCCN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H27NO2/c1-4-5-6-7-9-15-10-8-14(11-15,12(2)3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyBQJVQXLOWOENPS-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.00
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

1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984255
1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984208
1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984160
3-amino-1-octylpyrrolidine-3-carboxylic acid
CID 107321089
1-(3-amino-2-methyl-3-oxopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984514
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
3,3-difluoro-1-heptylpyrrolidine
CID 174988522
1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984464
1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984211
3-ethyl-1-nonylpiperidine-3-carboxylic acid
CID 63137490
4-amino-1-pentylpiperidine-4-carboxylic acid
CID 117011769

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984296) is 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid is CCCCCCN1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is BQJVQXLOWOENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-5-6-7-9-15-10-8-14(11-15,12(2)3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 241.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).