methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate

C13H22N2O3S — CID 169318374

IUPACmethyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCN(C(=O)C(C)C)C2)N1
InChIInChI=1S/C13H22N2O3S/c1-9(2)11(16)15-6-4-5-13(8-15)14-10(7-19-13)12(17)18-3/h9-10,14H,4-8H2,1-3H3/t10-,13?/m0/s1
InChIKeyVLYNGCOTTOIPDM-NKUHCKNESA-N
MW286.40 g/mol
LogP0.84
Rot. Bonds2

About methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate

methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 169318374) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
PubChem CID169318374
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Namemethyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCN(C(=O)C(C)C)C2)N1
InChIInChI=1S/C13H22N2O3S/c1-9(2)11(16)15-6-4-5-13(8-15)14-10(7-19-13)12(17)18-3/h9-10,14H,4-8H2,1-3H3/t10-,13?/m0/s1
InChIKeyVLYNGCOTTOIPDM-NKUHCKNESA-N
XLogP0.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Related Compounds

8-methyl-4-propanoyl-N-propyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 20919141
[(1-Oxo-hexahydro-pyrrolo[2,1-c][1,4]thiazine-4-carbonyl)-amino]-acetic acid methyl ester
CID 59159408
8-methyl-N-(3-methylbutyl)-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 20919142
Methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 72824994
Methyl 2-(2,2,5,5-tetramethyl-3-(2-((piperidine-1-carbonothioyl)thio)acetyl)thiazolidine-4-carboxamido)acetate
CID 134818046
Methyl 2-[(2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 272733
Methyl 2-[(2,2,5,5-tetramethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 272756
Methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoate
CID 314849
Methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)amino]acetate
CID 314857
Methyl N-(3-formyl-2,2-dimethyl-1,3-thiazolidine-4-carbonyl)isoleucinate
CID 314862
4-acetyl-8-methyl-N-(3-methylbutyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 126459032
Butyl 1,1-dimethyl-5,8-dioxo-3,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
CID 12613550

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate (CID 169318374) is methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CSC2(CCCN(C(=O)C(C)C)C2)N1.
What is the InChIKey of methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is VLYNGCOTTOIPDM-NKUHCKNESA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9(2)11(16)15-6-4-5-13(8-15)14-10(7-19-13)12(17)18-3/h9-10,14H,4-8H2,1-3H3/t10-,13?/m0/s1.
What are the key properties of methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-9-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 169318374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).