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

C8H12N2O3S — CID 70328353

IUPACmethyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2C[C@@H](N)C(=O)N21
InChIInChI=1S/C8H12N2O3S/c1-13-8(12)5-3-14-6-2-4(9)7(11)10(5)6/h4-6H,2-3,9H2,1H3/t4-,5+,6?/m1/s1
InChIKeyWIBPGWGYNXKIQN-XSYQQOMZSA-N
MW216.26 g/mol
LogP-0.84
Rot. Bonds1

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

methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 70328353) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID70328353
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Namemethyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2C[C@@H](N)C(=O)N21
InChIInChI=1S/C8H12N2O3S/c1-13-8(12)5-3-14-6-2-4(9)7(11)10(5)6/h4-6H,2-3,9H2,1H3/t4-,5+,6?/m1/s1
InChIKeyWIBPGWGYNXKIQN-XSYQQOMZSA-N
XLogP-0.84
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 70328353) is methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@@H]1CSC2C[C@@H](N)C(=O)N21.
What is the InChIKey of methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is WIBPGWGYNXKIQN-XSYQQOMZSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-13-8(12)5-3-14-6-2-4(9)7(11)10(5)6/h4-6H,2-3,9H2,1H3/t4-,5+,6?/m1/s1.
What are the key properties of methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 216.26 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 70328353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).