calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride

C13H15CaF4NO3 — CID 173039739

IUPACcalcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
SMILESO=C(O)COC1CCN(c2cc(C(F)(F)F)ccc2F)C1.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H13F4NO3.Ca.2H/c14-10-2-1-8(13(15,16)17)5-11(10)18-4-3-9(6-18)21-7-12(19)20;;;/h1-2,5,9H,3-4,6-7H2,(H,19,20);;;/q;+2;2*-1
InChIKeyMKZPLOPELAEOIT-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.37
Rot. Bonds4

About calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride

calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride (PubChem CID 173039739) has the molecular formula C13H15CaF4NO3 and a molecular weight of 349.34 g/mol. Its IUPAC name is calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride.

Molecular Properties

Compound Namecalcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
PubChem CID173039739
Molecular FormulaC13H15CaF4NO3
Molecular Weight349.34 g/mol
Exact Mass349.06
IUPAC Namecalcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
SMILESO=C(O)COC1CCN(c2cc(C(F)(F)F)ccc2F)C1.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H13F4NO3.Ca.2H/c14-10-2-1-8(13(15,16)17)5-11(10)18-4-3-9(6-18)21-7-12(19)20;;;/h1-2,5,9H,3-4,6-7H2,(H,19,20);;;/q;+2;2*-1
InChIKeyMKZPLOPELAEOIT-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466083
2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466093
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042
2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid
CID 143657903
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
CID 63035988
2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 58466069
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 58466084
CID 149240889
CID 149240889
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72699038
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155285048

Frequently Asked Questions

What is the IUPAC name of calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride?
The IUPAC name of calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride (CID 173039739) is calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride.
What is the SMILES notation for calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride?
The canonical SMILES for calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride is O=C(O)COC1CCN(c2cc(C(F)(F)F)ccc2F)C1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride?
The InChIKey is MKZPLOPELAEOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3.Ca.2H/c14-10-2-1-8(13(15,16)17)5-11(10)18-4-3-9(6-18)21-7-12(19)20;;;/h1-2,5,9H,3-4,6-7H2,(H,19,20);;;/q;+2;2*-1.
What are the key properties of calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride?
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride has a molecular weight of 349.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride is sourced from PubChem (CID 173039739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).