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

C15H16F3NO4S — CID 120951850

IUPAC(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H16F3NO4S/c1-23-9-3-2-4-10(5-9)24-8-13(20)19-6-11(14(21)22)12(7-19)15(16,17)18/h2-5,11-12H,6-8H2,1H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyNRKWSYBUVATSEB-VXGBXAGGSA-N
MW363.36 g/mol
LogP2.51
Rot. Bonds5

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

(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951850) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951850
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H16F3NO4S/c1-23-9-3-2-4-10(5-9)24-8-13(20)19-6-11(14(21)22)12(7-19)15(16,17)18/h2-5,11-12H,6-8H2,1H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyNRKWSYBUVATSEB-VXGBXAGGSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
(3S,4S)-1-[5-(3-methoxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950186
(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950371
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
1-[(3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidin-3-yl]imidazolidin-2-one
CID 96533462
2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 131909461

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951850) is (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cccc(SCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NRKWSYBUVATSEB-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-23-9-3-2-4-10(5-9)24-8-13(20)19-6-11(14(21)22)12(7-19)15(16,17)18/h2-5,11-12H,6-8H2,1H3,(H,21,22)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 363.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).