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

C20H20F3NO3 — CID 122045401

IUPAC(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1-c1ccc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C20H20F3NO3/c1-27-18-5-3-2-4-15(18)14-8-6-13(7-9-14)10-24-11-16(19(25)26)17(12-24)20(21,22)23/h2-9,16-17H,10-12H2,1H3,(H,25,26)/t16-,17-/m1/s1
InChIKeyVXWWVXJAJZRGLA-IAGOWNOFSA-N
MW379.38 g/mol
LogP4.06
Rot. Bonds5

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

(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045401) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045401
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1-c1ccc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C20H20F3NO3/c1-27-18-5-3-2-4-15(18)14-8-6-13(7-9-14)10-24-11-16(19(25)26)17(12-24)20(21,22)23/h2-9,16-17H,10-12H2,1H3,(H,25,26)/t16-,17-/m1/s1
InChIKeyVXWWVXJAJZRGLA-IAGOWNOFSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953807
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045430
(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045603
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
1-[[4-[(2-methoxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930206

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045401) is (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccccc1-c1ccc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VXWWVXJAJZRGLA-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-27-18-5-3-2-4-15(18)14-8-6-13(7-9-14)10-24-11-16(19(25)26)17(12-24)20(21,22)23/h2-9,16-17H,10-12H2,1H3,(H,25,26)/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).