2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

C9H14F3NO3 — CID 121203240

IUPAC2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3/c1-2-6(7(14)15)13-4-3-8(16,5-13)9(10,11)12/h6,16H,2-5H2,1H3,(H,14,15)
InChIKeySMQBUUUAXNFYTL-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.85
Rot. Bonds3

About 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 121203240) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID121203240
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3/c1-2-6(7(14)15)13-4-3-8(16,5-13)9(10,11)12/h6,16H,2-5H2,1H3,(H,14,15)
InChIKeySMQBUUUAXNFYTL-UHFFFAOYSA-N
XLogP0.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (CID 121203240) is 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is CCC(C(=O)O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is SMQBUUUAXNFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-6(7(14)15)13-4-3-8(16,5-13)9(10,11)12/h6,16H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 241.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 121203240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).