tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate

C17H21N3O3S — CID 174379920

IUPACtert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)20-7-6-11(10-20)15(21)19-13-4-5-14-12(8-13)9-18-24-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,21)
InChIKeyORSRDNQLYPTZES-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 174379920) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID174379920
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nametert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)20-7-6-11(10-20)15(21)19-13-4-5-14-12(8-13)9-18-24-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,21)
InChIKeyORSRDNQLYPTZES-UHFFFAOYSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-benzothiazol-5-yl)-1-prop-2-ynylpiperidine-4-carboxamide
CID 75511056
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
(3S)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 125062238
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 29357036
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate (CID 174379920) is tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3sncc3c2)C1.
What is the InChIKey of tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is ORSRDNQLYPTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)23-16(22)20-7-6-11(10-20)15(21)19-13-4-5-14-12(8-13)9-18-24-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,2-benzothiazol-5-ylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174379920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).