3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid

C13H25NO2 — CID 65063747

IUPAC3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)CN1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-11(5-2)9-14-8-7-13(6-3,10-14)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyJAJPXIFICIHBCR-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds6

About 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid (PubChem CID 65063747) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid
PubChem CID65063747
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC)CN1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-4-11(5-2)9-14-8-7-13(6-3,10-14)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyJAJPXIFICIHBCR-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 55222175
1-(2-ethylbutyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65064170
3-ethyl-1-(2-hydroxypropyl)piperidine-3-carboxylic acid
CID 63137169
3-ethyl-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63148957
3-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 63148391
3-ethyl-1-[(1-hydroxycyclohexyl)methyl]pyrrolidine-3-carboxylic acid
CID 65213623
1-(2-cyanoethyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148826
1-(2-ethoxyethyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148735
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
CID 103090449
3-ethyl-1-(furan-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 65064280
4-ethyl-1-(2-methylpentyl)piperidine-4-carboxylic acid
CID 63126221

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid (CID 65063747) is 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid is CCC(CC)CN1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JAJPXIFICIHBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-11(5-2)9-14-8-7-13(6-3,10-14)12(15)16/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-ethylbutyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).