2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C20H20F3NO3 — CID 67085794

IUPAC2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Oc1ccc([C@@]2(CC(=O)O)C[C@H](C(F)(F)F)CN2)cc1
InChIInChI=1S/C20H20F3NO3/c1-13-4-2-3-5-17(13)27-16-8-6-14(7-9-16)19(11-18(25)26)10-15(12-24-19)20(21,22)23/h2-9,15,24H,10-12H2,1H3,(H,25,26)/t15-,19-/m0/s1
InChIKeyFBTJFVVPDYJCNQ-KXBFYZLASA-N
MW379.38 g/mol
LogP4.63
Rot. Bonds5

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

2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 67085794) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID67085794
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Oc1ccc([C@@]2(CC(=O)O)C[C@H](C(F)(F)F)CN2)cc1
InChIInChI=1S/C20H20F3NO3/c1-13-4-2-3-5-17(13)27-16-8-6-14(7-9-16)19(11-18(25)26)10-15(12-24-19)20(21,22)23/h2-9,15,24H,10-12H2,1H3,(H,25,26)/t15-,19-/m0/s1
InChIKeyFBTJFVVPDYJCNQ-KXBFYZLASA-N
XLogP4.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,4S)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 67085301
2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 67085968
1-[4-(2-methylphenoxy)phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 160597039
ethane;1-methyl-2-phenoxybenzene
CID 90950955
4-(2-methylphenoxy)benzoate
CID 7010211
2-[4-methyl-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 51349016
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
2-[2-(4-methylphenyl)azetidin-2-yl]acetic acid
CID 115059058
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
2-[2-[4-(2-methylbenzoyl)phenoxy]phenyl]acetic acid
CID 21320367
1-[[4-(2-methylphenoxy)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 44669131
4-(2-methylphenoxy)benzenecarbothioamide
CID 20985850

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 67085794) is 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is Cc1ccccc1Oc1ccc([C@@]2(CC(=O)O)C[C@H](C(F)(F)F)CN2)cc1.
What is the InChIKey of 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is FBTJFVVPDYJCNQ-KXBFYZLASA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-13-4-2-3-5-17(13)27-16-8-6-14(7-9-16)19(11-18(25)26)10-15(12-24-19)20(21,22)23/h2-9,15,24H,10-12H2,1H3,(H,25,26)/t15-,19-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 379.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).