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

C19H18F3NO3 — CID 124917054

IUPAC(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CC[C@@H](C(=O)O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO3/c1-26-15-8-6-14(7-9-15)23-11-10-16(18(24)25)17(23)12-2-4-13(5-3-12)19(20,21)22/h2-9,16-17H,10-11H2,1H3,(H,24,25)/t16-,17-/m1/s1
InChIKeyDPKBRQZZZWDDNH-IAGOWNOFSA-N
MW365.35 g/mol
LogP4.37
Rot. Bonds4

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

(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 124917054) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID124917054
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2CC[C@@H](C(=O)O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO3/c1-26-15-8-6-14(7-9-15)23-11-10-16(18(24)25)17(23)12-2-4-13(5-3-12)19(20,21)22/h2-9,16-17H,10-11H2,1H3,(H,24,25)/t16-,17-/m1/s1
InChIKeyDPKBRQZZZWDDNH-IAGOWNOFSA-N
XLogP4.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57363347
2-(4-methoxyphenyl)-1-phenylpyrrolidine-3-carboxylic acid
CID 53435681
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320483
1-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320532
1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3244527
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
(1R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 92666298
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163
N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-[4-(trifluoromethyl)phenyl]cyclopentyl]-4-methoxybenzamide
CID 71693937
(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 178194654

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 124917054) is (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is COc1ccc(N2CC[C@@H](C(=O)O)[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DPKBRQZZZWDDNH-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-26-15-8-6-14(7-9-15)23-11-10-16(18(24)25)17(23)12-2-4-13(5-3-12)19(20,21)22/h2-9,16-17H,10-11H2,1H3,(H,24,25)/t16-,17-/m1/s1.
What are the key properties of (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 365.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124917054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).