1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate

C18H22N2O4S — CID 162397423

IUPAC1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CCC(c2nc3ccccc3s2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-17(22)20-12(9-10-13(20)16(21)23-4)15-19-11-7-5-6-8-14(11)25-15/h5-8,12-13H,9-10H2,1-4H3/t12?,13-/m1/s1
InChIKeyABDYDJZTUKZEFG-ZGTCLIOFSA-N
MW362.45 g/mol
LogP3.91
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 162397423) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID162397423
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CCC(c2nc3ccccc3s2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)24-17(22)20-12(9-10-13(20)16(21)23-4)15-19-11-7-5-6-8-14(11)25-15/h5-8,12-13H,9-10H2,1-4H3/t12?,13-/m1/s1
InChIKeyABDYDJZTUKZEFG-ZGTCLIOFSA-N
XLogP3.91
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95339244
bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
CID 169112911
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 9135486

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate (CID 162397423) is 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1CCC(c2nc3ccccc3s2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ABDYDJZTUKZEFG-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2,3)24-17(22)20-12(9-10-13(20)16(21)23-4)15-19-11-7-5-6-8-14(11)25-15/h5-8,12-13H,9-10H2,1-4H3/t12?,13-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162397423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).