1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H13F3N2O2 — CID 55227074

IUPAC1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C#N)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O2/c1-2-7(5-14)15-4-3-9(6-15,8(16)17)10(11,12)13/h7H,2-4,6H2,1H3,(H,16,17)
InChIKeyUDCZMNCWLSNOSX-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.63
Rot. Bonds3

About 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55227074) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55227074
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C#N)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O2/c1-2-7(5-14)15-4-3-9(6-15,8(16)17)10(11,12)13/h7H,2-4,6H2,1H3,(H,16,17)
InChIKeyUDCZMNCWLSNOSX-UHFFFAOYSA-N
XLogP1.63
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55227074) is 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(C#N)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UDCZMNCWLSNOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-7(5-14)15-4-3-9(6-15,8(16)17)10(11,12)13/h7H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 250.22 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55227074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).