2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid

C13H13ClF3NO3 — CID 58466083

IUPAC2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCN(c2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C13H13ClF3NO3/c14-8-1-2-11(10(5-8)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)/t9-/m0/s1
InChIKeyQCFKUJPVFPPFIJ-VIFPVBQESA-N
MW323.70 g/mol
LogP3.04
Rot. Bonds4

About 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid

2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 58466083) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
PubChem CID58466083
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCN(c2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C13H13ClF3NO3/c14-8-1-2-11(10(5-8)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)/t9-/m0/s1
InChIKeyQCFKUJPVFPPFIJ-VIFPVBQESA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466093
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739
2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 58466069
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 58466084
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
2-[1-(2-carbamoyl-4-fluorophenyl)piperidin-4-yl]oxyacetic acid
CID 63902966
2-[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869220
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287
2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid
CID 162561858

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid (CID 58466083) is 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid is O=C(O)CO[C@H]1CCN(c2ccc(Cl)cc2C(F)(F)F)C1.
What is the InChIKey of 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is QCFKUJPVFPPFIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-8-1-2-11(10(5-8)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)/t9-/m0/s1.
What are the key properties of 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 323.70 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 58466083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).