3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid

C14H27NO3 — CID 55165779

IUPAC3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCOCCC(C)C)C1
InChIInChI=1S/C14H27NO3/c1-4-14(13(16)17)6-7-15(11-14)8-10-18-9-5-12(2)3/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyQGHTVRVNYRMUCP-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.24
Rot. Bonds8

About 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 55165779) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID55165779
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCOCCC(C)C)C1
InChIInChI=1S/C14H27NO3/c1-4-14(13(16)17)6-7-15(11-14)8-10-18-9-5-12(2)3/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyQGHTVRVNYRMUCP-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 55165779) is 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(CCOCCC(C)C)C1.
What is the InChIKey of 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QGHTVRVNYRMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-14(13(16)17)6-7-15(11-14)8-10-18-9-5-12(2)3/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(3-methylbutoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55165779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).