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

C14H20N2O4S — CID 97256388

IUPAC[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN1C[C@H](COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)CC1=O
InChIInChI=1S/C14H20N2O4S/c1-14-4-3-11(17)16(14)10(8-21-14)13(19)20-7-9-5-12(18)15(2)6-9/h9-10H,3-8H2,1-2H3/t9-,10-,14+/m1/s1
InChIKeyPJOOWHIGGACNQQ-RULNRJAQSA-N
MW312.39 g/mol
LogP0.46
Rot. Bonds3

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

[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 97256388) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID97256388
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCN1C[C@H](COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)CC1=O
InChIInChI=1S/C14H20N2O4S/c1-14-4-3-11(17)16(14)10(8-21-14)13(19)20-7-9-5-12(18)15(2)6-9/h9-10H,3-8H2,1-2H3/t9-,10-,14+/m1/s1
InChIKeyPJOOWHIGGACNQQ-RULNRJAQSA-N
XLogP0.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 97256388) is [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CN1C[C@H](COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)CC1=O.
What is the InChIKey of [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is PJOOWHIGGACNQQ-RULNRJAQSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14-4-3-11(17)16(14)10(8-21-14)13(19)20-7-9-5-12(18)15(2)6-9/h9-10H,3-8H2,1-2H3/t9-,10-,14+/m1/s1.
What are the key properties of [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 97256388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).