tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate

C17H22N2O4S — CID 177123075

IUPACtert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(C3C[C@@H](O)CN3C(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(21)19-9-10(20)7-13(19)15-18-12-6-5-11(22-4)8-14(12)24-15/h5-6,8,10,13,20H,7,9H2,1-4H3/t10-,13?/m1/s1
InChIKeyWEGWBDPNWYQKDB-VUUHIHSGSA-N
MW350.44 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 177123075) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID177123075
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nametert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(C3C[C@@H](O)CN3C(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(21)19-9-10(20)7-13(19)15-18-12-6-5-11(22-4)8-14(12)24-15/h5-6,8,10,13,20H,7,9H2,1-4H3/t10-,13?/m1/s1
InChIKeyWEGWBDPNWYQKDB-VUUHIHSGSA-N
XLogP3.35
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964099
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 156595432
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
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
CID 79511094
tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
CID 129391488
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
CID 79511518
tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 118128350
tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 69318335

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate (CID 177123075) is tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate is COc1ccc2nc(C3C[C@@H](O)CN3C(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is WEGWBDPNWYQKDB-VUUHIHSGSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,3)23-16(21)19-9-10(20)7-13(19)15-18-12-6-5-11(22-4)8-14(12)24-15/h5-6,8,10,13,20H,7,9H2,1-4H3/t10-,13?/m1/s1.
What are the key properties of tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177123075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).