ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate

C24H34N2O3S — CID 10812559

IUPACethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSC2(CCC(c3ccccc3)CC2)N1C(=O)CN1CCCCC1
InChIInChI=1S/C24H34N2O3S/c1-2-29-23(28)21-18-30-24(26(21)22(27)17-25-15-7-4-8-16-25)13-11-20(12-14-24)19-9-5-3-6-10-19/h3,5-6,9-10,20-21H,2,4,7-8,11-18H2,1H3/t20?,21-,24?/m0/s1
InChIKeyBPBHRUUSWOADET-DQBMGFJSSA-N
MW430.61 g/mol
LogP4.03
Rot. Bonds5

About ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate

ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate (PubChem CID 10812559) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate
PubChem CID10812559
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Nameethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSC2(CCC(c3ccccc3)CC2)N1C(=O)CN1CCCCC1
InChIInChI=1S/C24H34N2O3S/c1-2-29-23(28)21-18-30-24(26(21)22(27)17-25-15-7-4-8-16-25)13-11-20(12-14-24)19-9-5-3-6-10-19/h3,5-6,9-10,20-21H,2,4,7-8,11-18H2,1H3/t20?,21-,24?/m0/s1
InChIKeyBPBHRUUSWOADET-DQBMGFJSSA-N
XLogP4.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-1-(4-phenylcyclohexyl)piperidine-2-carboxylate
CID 784294
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11595066
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
CID 90608416
ethyl (4R)-3-(2-cyclopentyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11674036
ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 97184210
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 133267233

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate (CID 10812559) is ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CSC2(CCC(c3ccccc3)CC2)N1C(=O)CN1CCCCC1.
What is the InChIKey of ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is BPBHRUUSWOADET-DQBMGFJSSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-2-29-23(28)21-18-30-24(26(21)22(27)17-25-15-7-4-8-16-25)13-11-20(12-14-24)19-9-5-3-6-10-19/h3,5-6,9-10,20-21H,2,4,7-8,11-18H2,1H3/t20?,21-,24?/m0/s1.
What are the key properties of ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate?
ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 430.61 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 10812559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).