5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid

C12H23NO2 — CID 117018394

IUPAC5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1CC(C(=O)O)CC1(C)C
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-13-9-10(11(14)15)8-12(13,2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyGVLAUKAUSMBMOQ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.36
Rot. Bonds5

About 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid

5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid (PubChem CID 117018394) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid
PubChem CID117018394
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1CC(C(=O)O)CC1(C)C
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-13-9-10(11(14)15)8-12(13,2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyGVLAUKAUSMBMOQ-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.36
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-(6,6-dimethyl-1-pentylpiperidin-3-yl)acetic acid
CID 117021293
1-(5,5-dimethyl-1-pentylpyrrolidin-3-yl)-N-methylmethanamine
CID 117018936
2,2,5-trimethyl-1-pentylpiperazine
CID 64845904
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
5-ethyl-2,2-dimethyl-1-pentylpiperazine
CID 64843523
1-(2-methoxyethyl)-6,6-dimethylpiperidine-3-carboxylic acid
CID 117021222
1-[2-(dimethylamino)ethyl]-2,2-dimethylpiperidine-4-carboxylic acid
CID 117020325
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid (CID 117018394) is 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid is CCCCCN1CC(C(=O)O)CC1(C)C.
What is the InChIKey of 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid?
The InChIKey is GVLAUKAUSMBMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-6-7-13-9-10(11(14)15)8-12(13,2)3/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid?
5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-pentylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117018394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).