(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H20F3NO4 — CID 120951369

IUPAC(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C17H20F3NO4/c1-10-3-4-12(7-11(10)2)25-6-5-15(22)21-8-13(16(23)24)14(9-21)17(18,19)20/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyVXFAUHNTQVBPJL-ZIAGYGMSSA-N
MW359.34 g/mol
LogP2.79
Rot. Bonds5

About (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951369) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951369
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C17H20F3NO4/c1-10-3-4-12(7-11(10)2)25-6-5-15(22)21-8-13(16(23)24)14(9-21)17(18,19)20/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,23,24)/t13-,14-/m1/s1
InChIKeyVXFAUHNTQVBPJL-ZIAGYGMSSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951748
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720461
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
(3S,4S)-1-[4-(2,4-difluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950900
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950899
(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951065
(3S,4S)-1-[3-(cyclopropylmethoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950395
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
(3S,4S)-1-[(3-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075561

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951369) is (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(OCCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C.
What is the InChIKey of (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VXFAUHNTQVBPJL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-10-3-4-12(7-11(10)2)25-6-5-15(22)21-8-13(16(23)24)14(9-21)17(18,19)20/h3-4,7,13-14H,5-6,8-9H2,1-2H3,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).