1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO2 — CID 76951459

IUPAC1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC=CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO2/c1-2-3-5-14-6-4-9(7-14,8(15)16)10(11,12)13/h2-3H,4-7H2,1H3,(H,15,16)
InChIKeyBCWXBCBBPCDHFF-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.90
Rot. Bonds3

About 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 76951459) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID76951459
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC=CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO2/c1-2-3-5-14-6-4-9(7-14,8(15)16)10(11,12)13/h2-3H,4-7H2,1H3,(H,15,16)
InChIKeyBCWXBCBBPCDHFF-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.90
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-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 76951459) is 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC=CCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BCWXBCBBPCDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-2-3-5-14-6-4-9(7-14,8(15)16)10(11,12)13/h2-3H,4-7H2,1H3,(H,15,16).
What are the key properties of 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76951459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).