methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate

C13H20N2O6S — CID 67137215

IUPACmethyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
SMILESCOC(=O)O[C@@H]1CSC2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O6S/c1-13(2,3)21-11(17)14-7-5-9-15(10(7)16)8(6-22-9)20-12(18)19-4/h7-9H,5-6H2,1-4H3,(H,14,17)/t7-,8-,9?/m1/s1
InChIKeyZNWKFQPHTHWJNJ-ZAZKALAHSA-N
MW332.38 g/mol
LogP1.29
Rot. Bonds2

About methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate

methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate (PubChem CID 67137215) has the molecular formula C13H20N2O6S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
PubChem CID67137215
Molecular FormulaC13H20N2O6S
Molecular Weight332.38 g/mol
Exact Mass332.10
IUPAC Namemethyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
SMILESCOC(=O)O[C@@H]1CSC2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O6S/c1-13(2,3)21-11(17)14-7-5-9-15(10(7)16)8(6-22-9)20-12(18)19-4/h7-9H,5-6H2,1-4H3,(H,14,17)/t7-,8-,9?/m1/s1
InChIKeyZNWKFQPHTHWJNJ-ZAZKALAHSA-N
XLogP1.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate with MolForge

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Related Compounds

(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 21015091
6-tert-Butoxycarbonylamino-5-oxo-hexahydro-pyrrolo[2,1-b]thiazole-3-carboxylic acid methyl ester
CID 21015128
(3-Carbamoyl-5-oxo-hexahydro-pyrrolo[2,1-b]thiazol-6-yl)-carbamic acid tert-butyl ester
CID 21015133
Methyl(3r,6r,7as)-6-tert-butoxycarbonylamino-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carboxylate
CID 21587861
Tert-butyl(3r,6r,7as)-(3-carbamoyl-5-oxohexahydropyrrolo[2,1-b]thiazol-6-yl)-carbamate
CID 21587862
tert-butyl N-[(3R,6R)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 58589759
tert-butyl N-[(3R,6R)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 58589760
methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 58604486
tert-butyl N-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]carbamate
CID 59941001
methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
CID 67136337
[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
CID 67136401
[(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
CID 67136564

Frequently Asked Questions

What is the IUPAC name of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?
The IUPAC name of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate (CID 67137215) is methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate.
What is the SMILES notation for methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?
The canonical SMILES for methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate is COC(=O)O[C@@H]1CSC2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?
The InChIKey is ZNWKFQPHTHWJNJ-ZAZKALAHSA-N. The full InChI is InChI=1S/C13H20N2O6S/c1-13(2,3)21-11(17)14-7-5-9-15(10(7)16)8(6-22-9)20-12(18)19-4/h7-9H,5-6H2,1-4H3,(H,14,17)/t7-,8-,9?/m1/s1.
What are the key properties of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?
methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate has a molecular weight of 332.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate is sourced from PubChem (CID 67137215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).