ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate

C12H17N3O3S — CID 155282746

IUPACethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate
SMILESCCOC(=O)C1=NNC2(C1)C(=O)N1CC(C)(C)SC12
InChIInChI=1S/C12H17N3O3S/c1-4-18-8(16)7-5-12(14-13-7)9(17)15-6-11(2,3)19-10(12)15/h10,14H,4-6H2,1-3H3
InChIKeyOPFZZIFXWGTVPO-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.33
Rot. Bonds2

About ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate

ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate (PubChem CID 155282746) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate
PubChem CID155282746
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate
SMILESCCOC(=O)C1=NNC2(C1)C(=O)N1CC(C)(C)SC12
InChIInChI=1S/C12H17N3O3S/c1-4-18-8(16)7-5-12(14-13-7)9(17)15-6-11(2,3)19-10(12)15/h10,14H,4-6H2,1-3H3
InChIKeyOPFZZIFXWGTVPO-UHFFFAOYSA-N
XLogP0.33
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate?
The IUPAC name of ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate (CID 155282746) is ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate.
What is the SMILES notation for ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate?
The canonical SMILES for ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate is CCOC(=O)C1=NNC2(C1)C(=O)N1CC(C)(C)SC12.
What is the InChIKey of ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate?
The InChIKey is OPFZZIFXWGTVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-4-18-8(16)7-5-12(14-13-7)9(17)15-6-11(2,3)19-10(12)15/h10,14H,4-6H2,1-3H3.
What are the key properties of ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate?
ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3',3'-dimethyl-7'-oxospiro[1,4-dihydropyrazole-5,6'-4-thia-1-azabicyclo[3.2.0]heptane]-3-carboxylate is sourced from PubChem (CID 155282746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).