1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H13F3N2O3 — CID 55226874

IUPAC1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O3/c1-2-4-14-8(18)15-5-3-9(6-15,7(16)17)10(11,12)13/h2H,1,3-6H2,(H,14,18)(H,16,17)
InChIKeyQQSGHTLVVMJNMP-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.22
Rot. Bonds3

About 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226874) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226874
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O3/c1-2-4-14-8(18)15-5-3-9(6-15,7(16)17)10(11,12)13/h2H,1,3-6H2,(H,14,18)(H,16,17)
InChIKeyQQSGHTLVVMJNMP-UHFFFAOYSA-N
XLogP1.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226874) is 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QQSGHTLVVMJNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-2-4-14-8(18)15-5-3-9(6-15,7(16)17)10(11,12)13/h2H,1,3-6H2,(H,14,18)(H,16,17).
What are the key properties of 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 266.22 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).