tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate

C16H20N2O3S — CID 175964109

IUPACtert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-16(2,3)21-15(20)18-9-10(19)8-12(18)14-17-11-6-4-5-7-13(11)22-14/h4-7,10,12,19H,8-9H2,1-3H3/t10-,12+/m1/s1
InChIKeyAMHGFQPEMZNPOD-PWSUYJOCSA-N
MW320.41 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 175964109) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID175964109
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nametert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-16(2,3)21-15(20)18-9-10(19)8-12(18)14-17-11-6-4-5-7-13(11)22-14/h4-7,10,12,19H,8-9H2,1-3H3/t10-,12+/m1/s1
InChIKeyAMHGFQPEMZNPOD-PWSUYJOCSA-N
XLogP3.34
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964099
tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 177123075
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate
CID 170350225
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
CID 169112911
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 69318335
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 175964109) is tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2ccccc2s1.
What is the InChIKey of tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AMHGFQPEMZNPOD-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-16(2,3)21-15(20)18-9-10(19)8-12(18)14-17-11-6-4-5-7-13(11)22-14/h4-7,10,12,19H,8-9H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 175964109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).