(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid

C19H19F2NO4S — CID 164632597

IUPAC(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(S(=O)(=O)CCc2c(F)cccc2F)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H19F2NO4S/c20-17-7-4-8-18(21)14(17)9-10-27(25,26)22-11-15(16(12-22)19(23)24)13-5-2-1-3-6-13/h1-8,15-16H,9-12H2,(H,23,24)/t15-,16+/m1/s1
InChIKeyTTXTXCUWFWUIOG-CVEARBPZSA-N
MW395.43 g/mol
LogP2.64
Rot. Bonds6

About (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 164632597) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID164632597
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(S(=O)(=O)CCc2c(F)cccc2F)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H19F2NO4S/c20-17-7-4-8-18(21)14(17)9-10-27(25,26)22-11-15(16(12-22)19(23)24)13-5-2-1-3-6-13/h1-8,15-16H,9-12H2,(H,23,24)/t15-,16+/m1/s1
InChIKeyTTXTXCUWFWUIOG-CVEARBPZSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 164632597) is (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(S(=O)(=O)CCc2c(F)cccc2F)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is TTXTXCUWFWUIOG-CVEARBPZSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c20-17-7-4-8-18(21)14(17)9-10-27(25,26)22-11-15(16(12-22)19(23)24)13-5-2-1-3-6-13/h1-8,15-16H,9-12H2,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164632597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).