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

C15H24N2O5S — CID 58604473

IUPACmethyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C15H24N2O5S/c1-6-15(16-13(20)22-14(2,3)4)7-10-17(12(15)19)9(8-23-10)11(18)21-5/h9-10H,6-8H2,1-5H3,(H,16,20)/t9-,10-,15+/m0/s1
InChIKeyGOVWQFIGORVKAW-AMJWSMQMSA-N
MW344.43 g/mol
LogP1.51
Rot. Bonds3

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

methyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 58604473) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is methyl (3R,6R,7aS)-6-ethyl-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 (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID58604473
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Namemethyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](C(=O)OC)N2C1=O
InChIInChI=1S/C15H24N2O5S/c1-6-15(16-13(20)22-14(2,3)4)7-10-17(12(15)19)9(8-23-10)11(18)21-5/h9-10H,6-8H2,1-5H3,(H,16,20)/t9-,10-,15+/m0/s1
InChIKeyGOVWQFIGORVKAW-AMJWSMQMSA-N
XLogP1.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,6R,7aS)-6-ethyl-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

1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate
CID 11372143
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
(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-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 58589760
tert-butyl N-[(3R,6R,7aS)-3-cyano-6-ethyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 58604482
Methyl (3r,6s,7as)-6-tert-butoxycarbonylamino-6-hydroxymethyl-5-oxohexahydropyrrolo[2,1-b]thiazole-3-carboxylate
CID 58604483
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7aS)-6-ethyl-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 (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 58604473) is methyl (3R,6R,7aS)-6-ethyl-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 (3R,6R,7aS)-6-ethyl-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 (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CC[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2SC[C@@H](C(=O)OC)N2C1=O.
What is the InChIKey of methyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is GOVWQFIGORVKAW-AMJWSMQMSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-6-15(16-13(20)22-14(2,3)4)7-10-17(12(15)19)9(8-23-10)11(18)21-5/h9-10H,6-8H2,1-5H3,(H,16,20)/t9-,10-,15+/m0/s1.
What are the key properties of methyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6R,7aS)-6-ethyl-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 344.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7aS)-6-ethyl-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 58604473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).