tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate

C22H23ClF2N2O2S — CID 126647433

IUPACtert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=S)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C22H23ClF2N2O2S/c1-22(2,3)29-21(28)27-12-13(24)11-18(27)20(30)26-17-10-6-8-15(19(17)25)14-7-4-5-9-16(14)23/h4-10,13,18H,11-12H2,1-3H3,(H,26,30)/t13-,18+/m1/s1
InChIKeyFHVMDLQVQFZBBX-ACJLOTCBSA-N
MW452.95 g/mol
LogP6.23
Rot. Bonds3

About tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 126647433) has the molecular formula C22H23ClF2N2O2S and a molecular weight of 452.95 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID126647433
Molecular FormulaC22H23ClF2N2O2S
Molecular Weight452.95 g/mol
Exact Mass452.11
IUPAC Nametert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=S)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C22H23ClF2N2O2S/c1-22(2,3)29-21(28)27-12-13(24)11-18(27)20(30)26-17-10-6-8-15(19(17)25)14-7-4-5-9-16(14)23/h4-10,13,18H,11-12H2,1-3H3,(H,26,30)/t13-,18+/m1/s1
InChIKeyFHVMDLQVQFZBBX-ACJLOTCBSA-N
XLogP6.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 140887052
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
(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
tert-butyl (2R,4R)-2-[5-(3-chloro-2-fluorophenyl)-4H-pyrazol-3-yl]-4-fluoropyrrolidine-1-carboxylate
CID 157387642
(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118341744
(2S,4R)-1-tert-butyl-N-[3-(2-chloro-5-sulfamoylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 172737144
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 140882454

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate (CID 126647433) is tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=S)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is FHVMDLQVQFZBBX-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H23ClF2N2O2S/c1-22(2,3)29-21(28)27-12-13(24)11-18(27)20(30)26-17-10-6-8-15(19(17)25)14-7-4-5-9-16(14)23/h4-10,13,18H,11-12H2,1-3H3,(H,26,30)/t13-,18+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 452.95 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamothioyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 126647433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).