ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate

C17H19NO5S — CID 100949444

IUPACethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate
SMILESCCOC(=O)CN1CCC[C@]2(OC(=S)O[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C17H19NO5S/c1-2-21-13(19)11-18-10-6-9-17(15(18)20)14(22-16(24)23-17)12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,17+/m0/s1
InChIKeyAFPDDIVEGGTIRP-WMLDXEAASA-N
MW349.41 g/mol
LogP1.98
Rot. Bonds4

About ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate

ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate (PubChem CID 100949444) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate
PubChem CID100949444
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Nameethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate
SMILESCCOC(=O)CN1CCC[C@]2(OC(=S)O[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C17H19NO5S/c1-2-21-13(19)11-18-10-6-9-17(15(18)20)14(22-16(24)23-17)12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,17+/m0/s1
InChIKeyAFPDDIVEGGTIRP-WMLDXEAASA-N
XLogP1.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3R)-3-benzyl-3-hydroxy-2-oxopiperidin-1-yl]acetate
CID 100949445
ethyl 2-(2-sulfanylidenepyrrolidin-1-yl)acetate
CID 71395056
benzyl 2-[(3S)-3-amino-2-oxo-3-(2-phenylethyl)piperidin-1-yl]acetate
CID 174402054
ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
CID 10731104
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate
CID 45130760
ethyl 2-[(4R)-4-(dibenzylamino)-2-oxopiperidin-1-yl]acetate
CID 10762341
ethyl (2R)-2-deuterio-2-[(2R)-4-oxo-2-phenyl-1,3-oxazolidin-3-yl]acetate
CID 10705794
benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 97305422
ethyl 3-ethenyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 177477129
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
ethyl 2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)acetate
CID 22008730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate?
The IUPAC name of ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate (CID 100949444) is ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate is CCOC(=O)CN1CCC[C@]2(OC(=S)O[C@H]2c2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate?
The InChIKey is AFPDDIVEGGTIRP-WMLDXEAASA-N. The full InChI is InChI=1S/C17H19NO5S/c1-2-21-13(19)11-18-10-6-9-17(15(18)20)14(22-16(24)23-17)12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,17+/m0/s1.
What are the key properties of ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate?
ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate has a molecular weight of 349.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,5R)-10-oxo-4-phenyl-2-sulfanylidene-1,3-dioxa-9-azaspiro[4.5]decan-9-yl]acetate is sourced from PubChem (CID 100949444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).