tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate

C16H23N3O6S — CID 170033573

IUPACtert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)NNC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(22)19-9-8-13(10-19)26(23,24)18-17-14(21)11-4-6-12(20)7-5-11/h4-7,13,18,20H,8-10H2,1-3H3,(H,17,21)
InChIKeyPGBIFHFSKMOFAL-UHFFFAOYSA-N
MW385.44 g/mol
LogP0.97
Rot. Bonds4

About tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate (PubChem CID 170033573) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate
PubChem CID170033573
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nametert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)NNC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(22)19-9-8-13(10-19)26(23,24)18-17-14(21)11-4-6-12(20)7-5-11/h4-7,13,18,20H,8-10H2,1-3H3,(H,17,21)
InChIKeyPGBIFHFSKMOFAL-UHFFFAOYSA-N
XLogP0.97
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyrrolidine-1-carboxylate
CID 166071281
tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate
CID 125499804
tert-butyl 3-[[tert-butyl(diphenyl)silyl]sulfamoyl]pyrrolidine-1-carboxylate
CID 154660373
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate (CID 170033573) is tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)NNC(=O)c2ccc(O)cc2)C1.
What is the InChIKey of tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PGBIFHFSKMOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(22)19-9-8-13(10-19)26(23,24)18-17-14(21)11-4-6-12(20)7-5-11/h4-7,13,18,20H,8-10H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170033573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).