tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane

C23H35N3O7S — CID 143202355

IUPACtert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CS(=O)OC1CC(C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N3O7S.C2H6/c1-21(2,3)30-20(27)24-12-16(31-32(4)28)11-17(24)19(26)22-14-5-7-15(8-6-14)23-9-10-29-13-18(23)25;1-2/h5-8,16-17H,9-13H2,1-4H3,(H,22,26);1-2H3
InChIKeyQLXACPLKPFPSFK-UHFFFAOYSA-N
MW497.61 g/mol
LogP2.70
Rot. Bonds5

About tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane

tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 143202355) has the molecular formula C23H35N3O7S and a molecular weight of 497.61 g/mol. Its IUPAC name is tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
PubChem CID143202355
Molecular FormulaC23H35N3O7S
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC Nametert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CS(=O)OC1CC(C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N3O7S.C2H6/c1-21(2,3)30-20(27)24-12-16(31-32(4)28)11-17(24)19(26)22-14-5-7-15(8-6-14)23-9-10-29-13-18(23)25;1-2/h5-8,16-17H,9-13H2,1-4H3,(H,22,26);1-2H3
InChIKeyQLXACPLKPFPSFK-UHFFFAOYSA-N
XLogP2.70
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl [(2R,4R)-4-hydroxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-1-yl] carbonate
CID 68958161
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 66593237
tert-butyl (2R,4S)-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methyl]-4-methylpyrrolidine-1-carboxylate
CID 142946530
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-(2,2,2-trifluoroethoxy)pyrrolidine-1,2-dicarboxamide
CID 59646129
tert-butyl (2S)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51126858
tert-butyl 2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 75614054
tert-butyl 4-methoxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69176808
tert-butyl (2R,4S)-4-methoxy-2-[[4-[(2-methoxyacetyl)amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 86819463
3-hydroxy-N-[4-(3-oxomorpholin-4-yl)phenyl]cyclopentane-1-carboxamide
CID 78036523
tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 177238886
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane (CID 143202355) is tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane is CC.CS(=O)OC1CC(C(=O)Nc2ccc(N3CCOCC3=O)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is QLXACPLKPFPSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7S.C2H6/c1-21(2,3)30-20(27)24-12-16(31-32(4)28)11-17(24)19(26)22-14-5-7-15(8-6-14)23-9-10-29-13-18(23)25;1-2/h5-8,16-17H,9-13H2,1-4H3,(H,22,26);1-2H3.
What are the key properties of tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 497.61 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 143202355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).