methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate

C9H14N2O2S — CID 10878519

IUPACmethyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate
SMILESCOC(=O)[C@H]1CCN2N=C(C)S[C@@]12C
InChIInChI=1S/C9H14N2O2S/c1-6-10-11-5-4-7(8(12)13-3)9(11,2)14-6/h7H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyHKSDWRCNMWYBHS-APPZFPTMSA-N
MW214.29 g/mol
LogP1.28
Rot. Bonds1

About methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate

methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate (PubChem CID 10878519) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate
PubChem CID10878519
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Namemethyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate
SMILESCOC(=O)[C@H]1CCN2N=C(C)S[C@@]12C
InChIInChI=1S/C9H14N2O2S/c1-6-10-11-5-4-7(8(12)13-3)9(11,2)14-6/h7H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyHKSDWRCNMWYBHS-APPZFPTMSA-N
XLogP1.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate?
The IUPAC name of methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate (CID 10878519) is methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate.
What is the SMILES notation for methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate?
The canonical SMILES for methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate is COC(=O)[C@H]1CCN2N=C(C)S[C@@]12C.
What is the InChIKey of methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate?
The InChIKey is HKSDWRCNMWYBHS-APPZFPTMSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6-10-11-5-4-7(8(12)13-3)9(11,2)14-6/h7H,4-5H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate?
methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,7aS)-2,7a-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3,4]thiadiazole-7-carboxylate is sourced from PubChem (CID 10878519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).