tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C22H32ClF3N2O3S — CID 166107615

IUPACtert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(CCO)(NSC(C)(C)C)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C22H32ClF3N2O3S/c1-19(2,3)31-18(30)28-13-22(25,26)21(10-11-29,27-32-20(4,5)6)16(28)12-14-8-7-9-15(23)17(14)24/h7-9,16,27,29H,10-13H2,1-6H3
InChIKeyXAIPKOCXVHBJBS-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 166107615) has the molecular formula C22H32ClF3N2O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID166107615
Molecular FormulaC22H32ClF3N2O3S
Molecular Weight497.02 g/mol
Exact Mass496.18
IUPAC Nametert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C(CCO)(NSC(C)(C)C)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C22H32ClF3N2O3S/c1-19(2,3)31-18(30)28-13-22(25,26)21(10-11-29,27-32-20(4,5)6)16(28)12-14-8-7-9-15(23)17(14)24/h7-9,16,27,29H,10-13H2,1-6H3
InChIKeyXAIPKOCXVHBJBS-UHFFFAOYSA-N
XLogP5.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 166107604
tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 166107806
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
CID 157399744
tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86673839
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
tert-butyl 3-(aminomethyl)-3-[(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 114280713
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658
tert-butyl (4R)-4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 44596799
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118241549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 166107615) is tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C(CCO)(NSC(C)(C)C)C1Cc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is XAIPKOCXVHBJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF3N2O3S/c1-19(2,3)31-18(30)28-13-22(25,26)21(10-11-29,27-32-20(4,5)6)16(28)12-14-8-7-9-15(23)17(14)24/h7-9,16,27,29H,10-13H2,1-6H3.
What are the key properties of tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 497.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(tert-butylsulfanylamino)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166107615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).