1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid

C13H25NO2 — CID 19991662

IUPAC1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(CC)CN1CCCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-5-7-11(4-2)10-14-9-6-8-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyDAZKRQYCAHNFID-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds7

About 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid

1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid (PubChem CID 19991662) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid
PubChem CID19991662
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(CC)CN1CCCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-5-7-11(4-2)10-14-9-6-8-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyDAZKRQYCAHNFID-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid (CID 19991662) is 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid is CCCCC(CC)CN1CCCC1C(=O)O.
What is the InChIKey of 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DAZKRQYCAHNFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-5-7-11(4-2)10-14-9-6-8-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-ethylhexyl)pyrrolidine-2-carboxylic acid?
1-(2-ethylhexyl)pyrrolidine-2-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-(2-ethylhexyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19991662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).