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

C12H14F3NO3 — CID 65060663

IUPAC1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ccco1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO3/c1-8(9-3-2-6-19-9)16-5-4-11(7-16,10(17)18)12(13,14)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyYBTMEWDZMLSAIE-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.68
Rot. Bonds3

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

1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060663) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060663
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1ccco1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3NO3/c1-8(9-3-2-6-19-9)16-5-4-11(7-16,10(17)18)12(13,14)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)
InChIKeyYBTMEWDZMLSAIE-UHFFFAOYSA-N
XLogP2.68
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060663) is 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1ccco1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YBTMEWDZMLSAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-8(9-3-2-6-19-9)16-5-4-11(7-16,10(17)18)12(13,14)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).