1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid

C19H37NO2 — CID 138747066

IUPAC1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid
SMILESCCCCCCC(C)(CCCCCC)N1CCC(C(=O)O)C1
InChIInChI=1S/C19H37NO2/c1-4-6-8-10-13-19(3,14-11-9-7-5-2)20-15-12-17(16-20)18(21)22/h17H,4-16H2,1-3H3,(H,21,22)
InChIKeyLTZSBKJALHHCJY-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.09
Rot. Bonds12

About 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid

1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 138747066) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID138747066
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Name1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid
SMILESCCCCCCC(C)(CCCCCC)N1CCC(C(=O)O)C1
InChIInChI=1S/C19H37NO2/c1-4-6-8-10-13-19(3,14-11-9-7-5-2)20-15-12-17(16-20)18(21)22/h17H,4-16H2,1-3H3,(H,21,22)
InChIKeyLTZSBKJALHHCJY-UHFFFAOYSA-N
XLogP5.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.09
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-(5-methyldecan-5-yl)azetidine-3-carboxylic acid
CID 154981972
4-methyl-1-(7-methyltridecan-7-yl)piperidin-3-amine
CID 130337153
1-(7-methyltridecan-7-yl)pyrrolidine
CID 131990775
3-methyl-3-piperidin-1-yldecanoic acid
CID 64527597
1-(7-methyltetradecan-7-yl)piperidin-3-amine
CID 126486331
1-octylpiperidine-4-carboxylic acid
CID 14745626
1-dodecylpiperidine-4-carboxylic acid
CID 62064821
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122068573
2-(3-methoxypyrrolidin-1-yl)-2-methylheptan-1-amine
CID 103531540
1-(6-methyldodecan-6-yl)azetidin-3-amine
CID 130337700
1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 144895414

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid (CID 138747066) is 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid is CCCCCCC(C)(CCCCCC)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is LTZSBKJALHHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2/c1-4-6-8-10-13-19(3,14-11-9-7-5-2)20-15-12-17(16-20)18(21)22/h17H,4-16H2,1-3H3,(H,21,22).
What are the key properties of 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid?
1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.51 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138747066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).