tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate

C9H18N2O4S — CID 66589252

IUPACtert-butyl 3-sulfamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(N)(=O)=O)C1
InChIInChI=1S/C9H18N2O4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3,(H2,10,13,14)
InChIKeyAGBDEMSPPIPSGR-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.28
Rot. Bonds1

About tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate

tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate (PubChem CID 66589252) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-sulfamoylpyrrolidine-1-carboxylate
PubChem CID66589252
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Nametert-butyl 3-sulfamoylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(N)(=O)=O)C1
InChIInChI=1S/C9H18N2O4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3,(H2,10,13,14)
InChIKeyAGBDEMSPPIPSGR-UHFFFAOYSA-N
XLogP0.28
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate (CID 66589252) is tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(N)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate?
The InChIKey is AGBDEMSPPIPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3,(H2,10,13,14).
What are the key properties of tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate?
tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-sulfamoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66589252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).