methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate

C8H13NO4S — CID 84684680

IUPACmethyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(N)CC12CCS(=O)(=O)C2
InChIInChI=1S/C8H13NO4S/c1-13-6(10)8(9)4-7(8)2-3-14(11,12)5-7/h2-5,9H2,1H3
InChIKeyNWSPCBODYSOQBT-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.93
Rot. Bonds1

About methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate

methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate (PubChem CID 84684680) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate
PubChem CID84684680
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namemethyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(N)CC12CCS(=O)(=O)C2
InChIInChI=1S/C8H13NO4S/c1-13-6(10)8(9)4-7(8)2-3-14(11,12)5-7/h2-5,9H2,1H3
InChIKeyNWSPCBODYSOQBT-UHFFFAOYSA-N
XLogP-0.93
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate (CID 84684680) is methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate is COC(=O)C1(N)CC12CCS(=O)(=O)C2.
What is the InChIKey of methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
The InChIKey is NWSPCBODYSOQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-13-6(10)8(9)4-7(8)2-3-14(11,12)5-7/h2-5,9H2,1H3.
What are the key properties of methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate has a molecular weight of 219.26 g/mol, XLogP of -0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 84684680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).