5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid

C12H13N3O5S — CID 155282749

IUPAC5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2(N=N1)C(=O)N1CC(C)(C)SC12
InChIInChI=1S/C12H13N3O5S/c1-11(2)4-15-9(19)12(10(15)21-11)5(7(16)17)6(13-14-12)8(18)20-3/h10H,4H2,1-3H3,(H,16,17)
InChIKeyNFNXWQCPBMUSFC-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.40
Rot. Bonds2

About 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid

5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid (PubChem CID 155282749) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid.

Molecular Properties

Compound Name5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid
PubChem CID155282749
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2(N=N1)C(=O)N1CC(C)(C)SC12
InChIInChI=1S/C12H13N3O5S/c1-11(2)4-15-9(19)12(10(15)21-11)5(7(16)17)6(13-14-12)8(18)20-3/h10H,4H2,1-3H3,(H,16,17)
InChIKeyNFNXWQCPBMUSFC-UHFFFAOYSA-N
XLogP0.40
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid?
The IUPAC name of 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid (CID 155282749) is 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid.
What is the SMILES notation for 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid?
The canonical SMILES for 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid is COC(=O)C1=C(C(=O)O)C2(N=N1)C(=O)N1CC(C)(C)SC12.
What is the InChIKey of 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid?
The InChIKey is NFNXWQCPBMUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-11(2)4-15-9(19)12(10(15)21-11)5(7(16)17)6(13-14-12)8(18)20-3/h10H,4H2,1-3H3,(H,16,17).
What are the key properties of 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid?
5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methoxycarbonyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,3'-pyrazole]-4'-carboxylic acid is sourced from PubChem (CID 155282749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).