2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate

C19H27N3O3S — CID 95166590

IUPAC2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate
SMILESCC(C)COC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@](C)(O)C[C@]12NNC(=S)N2
InChIInChI=1S/C19H27N3O3S/c1-12(2)10-25-16(23)15-14(13-7-5-4-6-8-13)9-18(3,24)11-19(15)20-17(26)21-22-19/h4-8,12,14-15,22,24H,9-11H2,1-3H3,(H2,20,21,26)/t14-,15-,18+,19-/m0/s1
InChIKeyCMAVUUQPZJXBPY-SAKMYQHLSA-N
MW377.51 g/mol
LogP1.81
Rot. Bonds4

About 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate

2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate (PubChem CID 95166590) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate
PubChem CID95166590
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate
SMILESCC(C)COC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@](C)(O)C[C@]12NNC(=S)N2
InChIInChI=1S/C19H27N3O3S/c1-12(2)10-25-16(23)15-14(13-7-5-4-6-8-13)9-18(3,24)11-19(15)20-17(26)21-22-19/h4-8,12,14-15,22,24H,9-11H2,1-3H3,(H2,20,21,26)/t14-,15-,18+,19-/m0/s1
InChIKeyCMAVUUQPZJXBPY-SAKMYQHLSA-N
XLogP1.81
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropyl 9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate
CID 46949060
dimethyl (5R,6R,7S,8S,9S)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6,8-dicarboxylate
CID 51688443
2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 98761619
2-methylpropyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053000
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491
bis(2-methylpropyl) (1R,2S,3S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7107048
ethyl 6-hydroxy-6-methyl-3-oxo-4-phenyl-2,3a,4,5,7,7a-hexahydro-1H-indazole-5-carboxylate
CID 51055726
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98345692
bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7408058
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate?
The IUPAC name of 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate (CID 95166590) is 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate is CC(C)COC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@](C)(O)C[C@]12NNC(=S)N2.
What is the InChIKey of 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate?
The InChIKey is CMAVUUQPZJXBPY-SAKMYQHLSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-12(2)10-25-16(23)15-14(13-7-5-4-6-8-13)9-18(3,24)11-19(15)20-17(26)21-22-19/h4-8,12,14-15,22,24H,9-11H2,1-3H3,(H2,20,21,26)/t14-,15-,18+,19-/m0/s1.
What are the key properties of 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate?
2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (5S,6R,7R,9R)-9-hydroxy-9-methyl-7-phenyl-3-sulfanylidene-1,2,4-triazaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 95166590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).