1-heptyl-2-methylpyrrolidine-3-carboxylic acid

C13H25NO2 — CID 79371042

IUPAC1-heptyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCN1CCC(C(=O)O)C1C
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-9-14-10-8-12(11(14)2)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyYTNHMHSSIMRGKU-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds7

About 1-heptyl-2-methylpyrrolidine-3-carboxylic acid

1-heptyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371042) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-heptyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371042
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-heptyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCCCCCCCN1CCC(C(=O)O)C1C
InChIInChI=1S/C13H25NO2/c1-3-4-5-6-7-9-14-10-8-12(11(14)2)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyYTNHMHSSIMRGKU-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.75
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-(3-ethylsulfonylpropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372121
1-(3-cyanopropyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372113
2-methyl-1-(2-propylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 106727622
2-methyl-1-octylpiperidine-4-carboxylic acid
CID 106744771
1-heptyl-2-methylpiperidine-4-carboxylic acid
CID 106744769
1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
CID 79363466
1-octylpiperidine-3,4-dicarboxylic acid
CID 115918660
(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 96604229
1-(5-cyano-5-methylhexyl)-2-methylpyrrolidine-3-carboxylic acid
CID 106713241
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
2-methyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 79370819
CID 172742310
CID 172742310

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-heptyl-2-methylpyrrolidine-3-carboxylic acid (CID 79371042) is 1-heptyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-heptyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-heptyl-2-methylpyrrolidine-3-carboxylic acid is CCCCCCCN1CCC(C(=O)O)C1C.
What is the InChIKey of 1-heptyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YTNHMHSSIMRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-6-7-9-14-10-8-12(11(14)2)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 1-heptyl-2-methylpyrrolidine-3-carboxylic acid?
1-heptyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).