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

C13H14N2O5S — CID 30512388

IUPACmethyl 5-[[(5S)-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-/m1/s1
InChIKeyXRMKJKCSBLQKLO-CYBMUJFWSA-N
MW310.33 g/mol
LogP0.99
Rot. Bonds3

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

methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate (PubChem CID 30512388) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
PubChem CID30512388
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Namemethyl 5-[[(5S)-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-/m1/s1
InChIKeyXRMKJKCSBLQKLO-CYBMUJFWSA-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'}

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

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Launch Full Analysis

Related Compounds

methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
CID 30512391
methyl 5-[(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)methyl]furan-2-carboxylate
CID 35845670
methyl 5-[(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]furan-2-carboxylate
CID 17468500
methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate
CID 51964989
(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31276425
methyl 5-[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl]-2-methylfuran-3-carboxylate
CID 9401563
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42986805
methyl 5-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylfuran-2-carboxylate
CID 38828344
N-benzyl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4878898
N-benzyl-2-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetamide
CID 2460368
methyl 2-[[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38867882

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate (CID 30512388) is methyl 5-[[(5S)-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-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(5S)-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-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
The InChIKey is XRMKJKCSBLQKLO-CYBMUJFWSA-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-/m1/s1.
What are the key properties of methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[(5S)-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-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 30512388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).