(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C22H23ClF2N2O3 — CID 118341744

IUPAC(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)Nc2cccc(-c3ccccc3Cl)c2F)C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C22H23ClF2N2O3/c1-21(2,3)22(11-13(24)12-27(22)20(29)30)19(28)26-17-10-6-8-15(18(17)25)14-7-4-5-9-16(14)23/h4-10,13H,11-12H2,1-3H3,(H,26,28)(H,29,30)/t13-,22-/m1/s1
InChIKeyKDLKBRUNKRLIAS-MCMMXHMISA-N
MW436.89 g/mol
LogP5.59
Rot. Bonds3

About (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118341744) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118341744
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)Nc2cccc(-c3ccccc3Cl)c2F)C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C22H23ClF2N2O3/c1-21(2,3)22(11-13(24)12-27(22)20(29)30)19(28)26-17-10-6-8-15(18(17)25)14-7-4-5-9-16(14)23/h4-10,13H,11-12H2,1-3H3,(H,26,28)(H,29,30)/t13-,22-/m1/s1
InChIKeyKDLKBRUNKRLIAS-MCMMXHMISA-N
XLogP5.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-2-tert-butyl-2-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126624133
tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate
CID 126647433
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619
tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126628845
(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 172737144
N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 153298449
N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-(propan-2-ylamino)acetamide
CID 130299682
N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 123475195
N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 140887052
(2S,4R)-1-[2-(4-chloro-3-cyanophenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126622589
(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323385
(1R)-2-(2-bromoacetyl)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluorocyclopent-2-ene-1-carboxamide
CID 140887069

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118341744) is (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)Nc2cccc(-c3ccccc3Cl)c2F)C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is KDLKBRUNKRLIAS-MCMMXHMISA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c1-21(2,3)22(11-13(24)12-27(22)20(29)30)19(28)26-17-10-6-8-15(18(17)25)14-7-4-5-9-16(14)23/h4-10,13H,11-12H2,1-3H3,(H,26,28)(H,29,30)/t13-,22-/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 436.89 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118341744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).