(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

C13H14F3NO4 — CID 118161519

IUPAC(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@H](OCc2cccc(C(F)(F)F)c2)[C@H]1O
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-3-1-2-7(4-8)6-21-9-5-17-10(11(9)18)12(19)20/h1-4,9-11,17-18H,5-6H2,(H,19,20)/t9-,10-,11+/m0/s1
InChIKeyMFZVRSQFGANDMK-GARJFASQSA-N
MW305.25 g/mol
LogP1.01
Rot. Bonds4

About (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 118161519) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
PubChem CID118161519
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@H](OCc2cccc(C(F)(F)F)c2)[C@H]1O
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-3-1-2-7(4-8)6-21-9-5-17-10(11(9)18)12(19)20/h1-4,9-11,17-18H,5-6H2,(H,19,20)/t9-,10-,11+/m0/s1
InChIKeyMFZVRSQFGANDMK-GARJFASQSA-N
XLogP1.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 118161520
(2S,3S)-1-prop-2-enoyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 146568370
(3aS,6aR)-5-[[3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 135388155
(2R,5S)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methoxy]piperidine
CID 177205527
2-[[3-(trifluoromethyl)phenyl]methoxyamino]acetic acid
CID 141259351
5-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 67564066
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
CID 46135618
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
N-methyl-N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119553639
(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid
CID 67885896

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid (CID 118161519) is (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NC[C@H](OCc2cccc(C(F)(F)F)c2)[C@H]1O.
What is the InChIKey of (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is MFZVRSQFGANDMK-GARJFASQSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)8-3-1-2-7(4-8)6-21-9-5-17-10(11(9)18)12(19)20/h1-4,9-11,17-18H,5-6H2,(H,19,20)/t9-,10-,11+/m0/s1.
What are the key properties of (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118161519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).