1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO2 — CID 66044796

IUPAC1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(CC)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-3-8(2)6-15-5-4-10(7-15,9(16)17)11(12,13)14/h2-7H2,1H3,(H,16,17)
InChIKeyPBAVQEPYPFXXPO-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.29
Rot. Bonds4

About 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 66044796) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID66044796
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=C(CC)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H16F3NO2/c1-3-8(2)6-15-5-4-10(7-15,9(16)17)11(12,13)14/h2-7H2,1H3,(H,16,17)
InChIKeyPBAVQEPYPFXXPO-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 66044796) is 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=C(CC)CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PBAVQEPYPFXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-3-8(2)6-15-5-4-10(7-15,9(16)17)11(12,13)14/h2-7H2,1H3,(H,16,17).
What are the key properties of 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66044796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).