methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C20H26N2O5S — CID 24879924

IUPACmethyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C20H26N2O5S/c1-19(2,3)27-18(25)21-20(10-13-8-6-5-7-9-13)11-15-22(17(20)24)14(12-28-15)16(23)26-4/h5-9,14-15H,10-12H2,1-4H3,(H,21,25)/t14-,15-,20-/m1/s1
InChIKeyBOZITEDBJBLPHK-STXHMFSFSA-N
MW406.50 g/mol
LogP2.34
Rot. Bonds4

About methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 24879924) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID24879924
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C20H26N2O5S/c1-19(2,3)27-18(25)21-20(10-13-8-6-5-7-9-13)11-15-22(17(20)24)14(12-28-15)16(23)26-4/h5-9,14-15H,10-12H2,1-4H3,(H,21,25)/t14-,15-,20-/m1/s1
InChIKeyBOZITEDBJBLPHK-STXHMFSFSA-N
XLogP2.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

methyl 6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 21015129
methyl (3R,6S,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 58604471
benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 10550307
2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
CID 101003349
(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid
CID 59958685
2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid
CID 71526925
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 163421375
methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 163414036
tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500
tert-butyl N-[(3S,6S,8aR)-6-benzyl-3-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo-1,2,3,7,8,8a-hexahydroindolizin-6-yl]carbamate
CID 57155542
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 24879924) is methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@H]1CS[C@@H]2C[C@@](Cc3ccccc3)(NC(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is BOZITEDBJBLPHK-STXHMFSFSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-19(2,3)27-18(25)21-20(10-13-8-6-5-7-9-13)11-15-22(17(20)24)14(12-28-15)16(23)26-4/h5-9,14-15H,10-12H2,1-4H3,(H,21,25)/t14-,15-,20-/m1/s1.
What are the key properties of methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 24879924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).