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

C13H20N2O5S — CID 21015128

IUPACmethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)C1CSC2CC(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(18)14-7-5-9-15(10(7)16)8(6-21-9)11(17)19-4/h7-9H,5-6H2,1-4H3,(H,14,18)
InChIKeyHZTSAZVICTZTNP-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.73
Rot. Bonds2

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

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 21015128) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID21015128
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)C1CSC2CC(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(18)14-7-5-9-15(10(7)16)8(6-21-9)11(17)19-4/h7-9H,5-6H2,1-4H3,(H,14,18)
InChIKeyHZTSAZVICTZTNP-UHFFFAOYSA-N
XLogP0.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate
CID 177376224
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazolidine-4-carboxylate
CID 134890772
methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
CID 10958124
(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
(3-Carbamoyl-5-oxo-hexahydro-pyrrolo[2,1-b]thiazol-6-yl)-carbamic acid tert-butyl ester
CID 21015133
Tert-butyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
CID 21299113
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 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-methyl-1,3-thiazolidine-3-carboxylate
CID 22839176
Tert-butyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,4-thiazocan-4-yl]acetate
CID 23318051
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 21015128) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)C1CSC2CC(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is HZTSAZVICTZTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(18)14-7-5-9-15(10(7)16)8(6-21-9)11(17)19-4/h7-9H,5-6H2,1-4H3,(H,14,18).
What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 21015128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).