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

C13H22F3NO3 — CID 63708394

IUPAC1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCOCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-10(2)3-7-20-8-6-17-5-4-12(9-17,11(18)19)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyPFZPZYGFWDYRCR-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.39
Rot. Bonds7

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

1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708394) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708394
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)CCOCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-10(2)3-7-20-8-6-17-5-4-12(9-17,11(18)19)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyPFZPZYGFWDYRCR-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.39
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 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708394) is 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)CCOCCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PFZPZYGFWDYRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-10(2)3-7-20-8-6-17-5-4-12(9-17,11(18)19)13(14,15)16/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).