tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C18H23N3O3S — CID 551120

IUPACtert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc2nc(NC(=O)C3CCCN3C(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C18H23N3O3S/c1-11-7-8-12-14(10-11)25-16(19-12)20-15(22)13-6-5-9-21(13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20,22)
InChIKeyOOXGPUOQOTWUAC-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 551120) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID551120
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nametert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc2nc(NC(=O)C3CCCN3C(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C18H23N3O3S/c1-11-7-8-12-14(10-11)25-16(19-12)20-15(22)13-6-5-9-21(13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20,22)
InChIKeyOOXGPUOQOTWUAC-UHFFFAOYSA-N
XLogP3.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 551120) is tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc2nc(NC(=O)C3CCCN3C(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OOXGPUOQOTWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-7-8-12-14(10-11)25-16(19-12)20-15(22)13-6-5-9-21(13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,20,22).
What are the key properties of tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 551120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).