2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C21H22F3NO3 — CID 58218709

IUPAC2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cccc(Oc2ccc(N3C[C@@H](C(F)(F)F)C[C@H]3CC(=O)O)cc2)c1C
InChIInChI=1S/C21H22F3NO3/c1-13-4-3-5-19(14(13)2)28-18-8-6-16(7-9-18)25-12-15(21(22,23)24)10-17(25)11-20(26)27/h3-9,15,17H,10-12H2,1-2H3,(H,26,27)/t15-,17-/m0/s1
InChIKeyMFAOIXIELVAOPT-RDJZCZTQSA-N
MW393.41 g/mol
LogP5.33
Rot. Bonds5

About 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 58218709) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID58218709
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cccc(Oc2ccc(N3C[C@@H](C(F)(F)F)C[C@H]3CC(=O)O)cc2)c1C
InChIInChI=1S/C21H22F3NO3/c1-13-4-3-5-19(14(13)2)28-18-8-6-16(7-9-18)25-12-15(21(22,23)24)10-17(25)11-20(26)27/h3-9,15,17H,10-12H2,1-2H3,(H,26,27)/t15-,17-/m0/s1
InChIKeyMFAOIXIELVAOPT-RDJZCZTQSA-N
XLogP5.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,4S)-1-[4-(4-methoxy-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 51031010
2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid
CID 58218542
2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218571
2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218638
2-[(2S,4S)-1-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218651
2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218655
2-[(2S,4S)-1-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218673
2-[(2S,4S)-1-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218726
2-[(2S)-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218740
2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 67085353
2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 67085761
2-[(2S,4S)-1-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 87262743

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 58218709) is 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is Cc1cccc(Oc2ccc(N3C[C@@H](C(F)(F)F)C[C@H]3CC(=O)O)cc2)c1C.
What is the InChIKey of 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is MFAOIXIELVAOPT-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-13-4-3-5-19(14(13)2)28-18-8-6-16(7-9-18)25-12-15(21(22,23)24)10-17(25)11-20(26)27/h3-9,15,17H,10-12H2,1-2H3,(H,26,27)/t15-,17-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 393.41 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).