ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate

C17H22N2O3S — CID 124887014

IUPACethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(O)CN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H22N2O3S/c1-3-22-16(20)17(2,21)11-19-10-6-8-13(19)15-18-12-7-4-5-9-14(12)23-15/h4-5,7,9,13,21H,3,6,8,10-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyLDPQJFGTOAESDK-CXAGYDPISA-N
MW334.44 g/mol
LogP2.75
Rot. Bonds5

About ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate

ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate (PubChem CID 124887014) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate
PubChem CID124887014
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(O)CN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H22N2O3S/c1-3-22-16(20)17(2,21)11-19-10-6-8-13(19)15-18-12-7-4-5-9-14(12)23-15/h4-5,7,9,13,21H,3,6,8,10-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyLDPQJFGTOAESDK-CXAGYDPISA-N
XLogP2.75
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
CID 78823435
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95339244
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 9134895
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate (CID 124887014) is ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate is CCOC(=O)[C@](C)(O)CN1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate?
The InChIKey is LDPQJFGTOAESDK-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-22-16(20)17(2,21)11-19-10-6-8-13(19)15-18-12-7-4-5-9-14(12)23-15/h4-5,7,9,13,21H,3,6,8,10-11H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate?
ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate has a molecular weight of 334.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 124887014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).