(2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C17H21N3O3S — CID 138037704

IUPAC(2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/C17H21N3O3S/c1-10(21)20-9-11(22)8-13(20)15(23)19-17(2,3)16-18-12-6-4-5-7-14(12)24-16/h4-7,11,13,22H,8-9H2,1-3H3,(H,19,23)/t11-,13-/m1/s1
InChIKeyNSJMGLIZYMHPHU-DGCLKSJQSA-N
MW347.44 g/mol
LogP1.63
Rot. Bonds3

About (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 138037704) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID138037704
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/C17H21N3O3S/c1-10(21)20-9-11(22)8-13(20)15(23)19-17(2,3)16-18-12-6-4-5-7-14(12)24-16/h4-7,11,13,22H,8-9H2,1-3H3,(H,19,23)/t11-,13-/m1/s1
InChIKeyNSJMGLIZYMHPHU-DGCLKSJQSA-N
XLogP1.63
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 157192019
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 126836110
(2S,4R)-1-acetyl-N-(2-benzyl-3-phenylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154868693
3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
(2S)-1-(2-amino-2-phenylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 62489291
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
(2R,4R)-1-acetyl-4-hydroxy-N-[[4-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 136581459
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540
4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 138037704) is (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)(C)c1nc2ccccc2s1.
What is the InChIKey of (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NSJMGLIZYMHPHU-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(21)20-9-11(22)8-13(20)15(23)19-17(2,3)16-18-12-6-4-5-7-14(12)24-16/h4-7,11,13,22H,8-9H2,1-3H3,(H,19,23)/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-acetyl-N-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 138037704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).