tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate

C20H24ClN3O4S — CID 91194881

IUPACtert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C20H24ClN3O4S/c1-20(2,3)28-19(27)23-10-4-5-14(23)11-15-16(25)22-18(29)24(17(15)26)13-8-6-12(21)7-9-13/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,22,25,29)/t14-/m0/s1
InChIKeyBROKEZLFQNFLPO-AWEZNQCLSA-N
MW437.95 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 91194881) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID91194881
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Nametert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C20H24ClN3O4S/c1-20(2,3)28-19(27)23-10-4-5-14(23)11-15-16(25)22-18(29)24(17(15)26)13-8-6-12(21)7-9-13/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,22,25,29)/t14-/m0/s1
InChIKeyBROKEZLFQNFLPO-AWEZNQCLSA-N
XLogP4.20
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
CID 91138289
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 46223407
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 19367194
tert-butyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-1-carboxylate
CID 86629001
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate (CID 91194881) is tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.
What is the InChIKey of tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BROKEZLFQNFLPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-20(2,3)28-19(27)23-10-4-5-14(23)11-15-16(25)22-18(29)24(17(15)26)13-8-6-12(21)7-9-13/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,22,25,29)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 437.95 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91194881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).