(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid

C14H15F4NO3 — CID 122038828

IUPAC(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H15F4NO3/c15-10-6-9(3-4-12(10)22-8-14(16,17)18)7-19-5-1-2-11(19)13(20)21/h3-4,6,11H,1-2,5,7-8H2,(H,20,21)/t11-/m0/s1
InChIKeyFZXWBRIJBCJLFZ-NSHDSACASA-N
MW321.27 g/mol
LogP2.82
Rot. Bonds5

About (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038828) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038828
Molecular FormulaC14H15F4NO3
Molecular Weight321.27 g/mol
Exact Mass321.10
IUPAC Name(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H15F4NO3/c15-10-6-9(3-4-12(10)22-8-14(16,17)18)7-19-5-1-2-11(19)13(20)21/h3-4,6,11H,1-2,5,7-8H2,(H,20,21)/t11-/m0/s1
InChIKeyFZXWBRIJBCJLFZ-NSHDSACASA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124962
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038883
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908608
1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119909233
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 158650976
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2R)-1-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038447
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 122038828) is (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FZXWBRIJBCJLFZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F4NO3/c15-10-6-9(3-4-12(10)22-8-14(16,17)18)7-19-5-1-2-11(19)13(20)21/h3-4,6,11H,1-2,5,7-8H2,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).