2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid

C15H16F3NO4 — CID 175838345

IUPAC2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCC(=O)N1Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-23-12-4-1-10(2-5-12)8-19-11(7-14(21)22)3-6-13(19)20/h1-2,4-5,11H,3,6-9H2,(H,21,22)
InChIKeyYGVUKSWOSCXSPI-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.59
Rot. Bonds6

About 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid

2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 175838345) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
PubChem CID175838345
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCC(=O)N1Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-23-12-4-1-10(2-5-12)8-19-11(7-14(21)22)3-6-13(19)20/h1-2,4-5,11H,3,6-9H2,(H,21,22)
InChIKeyYGVUKSWOSCXSPI-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid (CID 175838345) is 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCC(=O)N1Cc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is YGVUKSWOSCXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)9-23-12-4-1-10(2-5-12)8-19-11(7-14(21)22)3-6-13(19)20/h1-2,4-5,11H,3,6-9H2,(H,21,22).
What are the key properties of 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid?
2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 331.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 175838345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).