tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C18H24ClFN2O4S — CID 145131964

IUPACtert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCSNC(=O)c1cc(Cl)c(OCC2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C18H24ClFN2O4S/c1-18(2,3)26-17(24)22-7-5-6-11(22)10-25-15-9-14(20)12(8-13(15)19)16(23)21-27-4/h8-9,11H,5-7,10H2,1-4H3,(H,21,23)
InChIKeyWEFTWVWJFCQUNP-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 145131964) has the molecular formula C18H24ClFN2O4S and a molecular weight of 418.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID145131964
Molecular FormulaC18H24ClFN2O4S
Molecular Weight418.92 g/mol
Exact Mass418.11
IUPAC Nametert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCSNC(=O)c1cc(Cl)c(OCC2CCCN2C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C18H24ClFN2O4S/c1-18(2,3)26-17(24)22-7-5-6-11(22)10-25-15-9-14(20)12(8-13(15)19)16(23)21-27-4/h8-9,11H,5-7,10H2,1-4H3,(H,21,23)
InChIKeyWEFTWVWJFCQUNP-UHFFFAOYSA-N
XLogP4.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-N-methylsulfanyl-4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145131812
5-chloro-N-ethylsulfanyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methoxy]benzamide
CID 145132004
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 139939729
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69019989
tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
CID 70884119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 145131964) is tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CSNC(=O)c1cc(Cl)c(OCC2CCCN2C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WEFTWVWJFCQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O4S/c1-18(2,3)26-17(24)22-7-5-6-11(22)10-25-15-9-14(20)12(8-13(15)19)16(23)21-27-4/h8-9,11H,5-7,10H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-chloro-5-fluoro-4-(methylsulfanylcarbamoyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145131964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).