tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate

C16H19ClN2O3S — CID 175964099

IUPACtert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H19ClN2O3S/c1-16(2,3)22-15(21)19-8-10(20)7-12(19)14-18-11-6-9(17)4-5-13(11)23-14/h4-6,10,12,20H,7-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyRDTBZQJPRMVEQP-PWSUYJOCSA-N
MW354.86 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 175964099) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID175964099
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Nametert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H19ClN2O3S/c1-16(2,3)22-15(21)19-8-10(20)7-12(19)14-18-11-6-9(17)4-5-13(11)23-14/h4-6,10,12,20H,7-8H2,1-3H3/t10-,12+/m1/s1
InChIKeyRDTBZQJPRMVEQP-PWSUYJOCSA-N
XLogP3.99
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 177123075
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
CID 174202833
tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237002
(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 175964108
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 69318335
tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 166984085
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 46564193
tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 164752232

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 175964099) is tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1c1nc2cc(Cl)ccc2s1.
What is the InChIKey of tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is RDTBZQJPRMVEQP-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-16(2,3)22-15(21)19-8-10(20)7-12(19)14-18-11-6-9(17)4-5-13(11)23-14/h4-6,10,12,20H,7-8H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 3.99, 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-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 175964099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).