methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate

C13H14N2O5S — CID 30512391

IUPACmethyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N[C@]3(CCSC3)C2=O)o1
InChIInChI=1S/C13H14N2O5S/c1-19-10(16)9-3-2-8(20-9)6-15-11(17)13(14-12(15)18)4-5-21-7-13/h2-3H,4-7H2,1H3,(H,14,18)/t13-/m0/s1
InChIKeyXRMKJKCSBLQKLO-ZDUSSCGKSA-N
MW310.33 g/mol
LogP0.99
Rot. Bonds3

About methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate (PubChem CID 30512391) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
PubChem CID30512391
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Namemethyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N[C@]3(CCSC3)C2=O)o1
InChIInChI=1S/C13H14N2O5S/c1-19-10(16)9-3-2-8(20-9)6-15-11(17)13(14-12(15)18)4-5-21-7-13/h2-3H,4-7H2,1H3,(H,14,18)/t13-/m0/s1
InChIKeyXRMKJKCSBLQKLO-ZDUSSCGKSA-N
XLogP0.99
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate (CID 30512391) is methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N[C@]3(CCSC3)C2=O)o1.
What is the InChIKey of methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
The InChIKey is XRMKJKCSBLQKLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-19-10(16)9-3-2-8(20-9)6-15-11(17)13(14-12(15)18)4-5-21-7-13/h2-3H,4-7H2,1H3,(H,14,18)/t13-/m0/s1.
What are the key properties of methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate has a molecular weight of 310.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 30512391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).