tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate

C19H29N3O5S2 — CID 171649445

IUPACtert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCN(C)C(=S)[C@@H]1C[C@@H](OCc2cccc(S(N)(=O)=O)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5S2/c1-19(2,3)27-18(23)22-11-14(10-16(22)17(28)21(4)5)26-12-13-7-6-8-15(9-13)29(20,24)25/h6-9,14,16H,10-12H2,1-5H3,(H2,20,24,25)/t14-,16+/m1/s1
InChIKeyUZUNPHGNAFJAOB-ZBFHGGJFSA-N
MW443.59 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 171649445) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID171649445
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC Nametert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCN(C)C(=S)[C@@H]1C[C@@H](OCc2cccc(S(N)(=O)=O)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5S2/c1-19(2,3)27-18(23)22-11-14(10-16(22)17(28)21(4)5)26-12-13-7-6-8-15(9-13)29(20,24)25/h6-9,14,16H,10-12H2,1-5H3,(H2,20,24,25)/t14-,16+/m1/s1
InChIKeyUZUNPHGNAFJAOB-ZBFHGGJFSA-N
XLogP2.12
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate (CID 171649445) is tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate is CN(C)C(=S)[C@@H]1C[C@@H](OCc2cccc(S(N)(=O)=O)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is UZUNPHGNAFJAOB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H29N3O5S2/c1-19(2,3)27-18(23)22-11-14(10-16(22)17(28)21(4)5)26-12-13-7-6-8-15(9-13)29(20,24)25/h6-9,14,16H,10-12H2,1-5H3,(H2,20,24,25)/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(dimethylcarbamothioyl)-4-[(3-sulfamoylphenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171649445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).