tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate

C18H30N4O4S — CID 139416333

IUPACtert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCNc2cccc(S(N)(=O)=O)n2)CC1(C)C
InChIInChI=1S/C18H30N4O4S/c1-17(2,3)26-16(23)22-12-13(11-18(22,4)5)9-10-20-14-7-6-8-15(21-14)27(19,24)25/h6-8,13H,9-12H2,1-5H3,(H,20,21)(H2,19,24,25)/t13-/m0/s1
InChIKeyHDOCBLNJVLTIOL-ZDUSSCGKSA-N
MW398.53 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 139416333) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID139416333
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCNc2cccc(S(N)(=O)=O)n2)CC1(C)C
InChIInChI=1S/C18H30N4O4S/c1-17(2,3)26-16(23)22-12-13(11-18(22,4)5)9-10-20-14-7-6-8-15(21-14)27(19,24)25/h6-8,13H,9-12H2,1-5H3,(H,20,21)(H2,19,24,25)/t13-/m0/s1
InChIKeyHDOCBLNJVLTIOL-ZDUSSCGKSA-N
XLogP2.57
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate (CID 139416333) is tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is HDOCBLNJVLTIOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-17(2,3)26-16(23)22-12-13(11-18(22,4)5)9-10-20-14-7-6-8-15(21-14)27(19,24)25/h6-8,13H,9-12H2,1-5H3,(H,20,21)(H2,19,24,25)/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139416333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).