tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

C18H23N3O3S — CID 55942529

IUPACtert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)24-17(23)21-10-6-8-13(21)16(22)19-11-15-20-12-7-4-5-9-14(12)25-15/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyBMURUWQWICGZMO-ZDUSSCGKSA-N
MW361.47 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 55942529) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID55942529
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nametert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)24-17(23)21-10-6-8-13(21)16(22)19-11-15-20-12-7-4-5-9-14(12)25-15/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyBMURUWQWICGZMO-ZDUSSCGKSA-N
XLogP3.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001680
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 122580563
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 110607489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (CID 55942529) is tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is BMURUWQWICGZMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-18(2,3)24-17(23)21-10-6-8-13(21)16(22)19-11-15-20-12-7-4-5-9-14(12)25-15/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 55942529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).