methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate

C14H19NO5S — CID 118490241

IUPACmethyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate
SMILESCOC(=O)[C@]12CS[C@H](C(C)(C)C)N1C(=O)C(C(C)=O)=C2O
InChIInChI=1S/C14H19NO5S/c1-7(16)8-9(17)14(12(19)20-5)6-21-11(13(2,3)4)15(14)10(8)18/h11,17H,6H2,1-5H3/t11-,14-/m1/s1
InChIKeyPPDPHVRXCPRFAL-BXUZGUMPSA-N
MW313.38 g/mol
LogP1.26
Rot. Bonds2

About methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate

methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate (PubChem CID 118490241) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate
PubChem CID118490241
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate
SMILESCOC(=O)[C@]12CS[C@H](C(C)(C)C)N1C(=O)C(C(C)=O)=C2O
InChIInChI=1S/C14H19NO5S/c1-7(16)8-9(17)14(12(19)20-5)6-21-11(13(2,3)4)15(14)10(8)18/h11,17H,6H2,1-5H3/t11-,14-/m1/s1
InChIKeyPPDPHVRXCPRFAL-BXUZGUMPSA-N
XLogP1.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate?
The IUPAC name of methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate (CID 118490241) is methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate is COC(=O)[C@]12CS[C@H](C(C)(C)C)N1C(=O)C(C(C)=O)=C2O.
What is the InChIKey of methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate?
The InChIKey is PPDPHVRXCPRFAL-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-7(16)8-9(17)14(12(19)20-5)6-21-11(13(2,3)4)15(14)10(8)18/h11,17H,6H2,1-5H3/t11-,14-/m1/s1.
What are the key properties of methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate?
methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7aR)-6-acetyl-3-tert-butyl-7-hydroxy-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7a-carboxylate is sourced from PubChem (CID 118490241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).