ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate

C17H18N2O4S — CID 11046233

IUPACethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1C1(C[C@H]2Sc2ccccc2)NC(=O)NC1=O
InChIInChI=1S/C17H18N2O4S/c1-2-23-14(20)12-11-10(24-9-6-4-3-5-7-9)8-17(13(11)12)15(21)18-16(22)19-17/h3-7,10-13H,2,8H2,1H3,(H2,18,19,21,22)/t10-,11+,12+,13+,17?/m1/s1
InChIKeyDJKWSAHQXULSIR-IQDIHOQSSA-N
MW346.41 g/mol
LogP1.55
Rot. Bonds4

About ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate

ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate (PubChem CID 11046233) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
PubChem CID11046233
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nameethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1C1(C[C@H]2Sc2ccccc2)NC(=O)NC1=O
InChIInChI=1S/C17H18N2O4S/c1-2-23-14(20)12-11-10(24-9-6-4-3-5-7-9)8-17(13(11)12)15(21)18-16(22)19-17/h3-7,10-13H,2,8H2,1H3,(H2,18,19,21,22)/t10-,11+,12+,13+,17?/m1/s1
InChIKeyDJKWSAHQXULSIR-IQDIHOQSSA-N
XLogP1.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
ethyl 2',5'-dioxospiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
CID 72810380
diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 51794453
(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 102493755
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate
CID 11284827
ethyl 2-(4-methyl-2,5-dioxoimidazolidin-4-yl)-2-phenylacetate
CID 20833917
diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 66902295
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
The IUPAC name of ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate (CID 11046233) is ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate.
What is the SMILES notation for ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
The canonical SMILES for ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H]1C1(C[C@H]2Sc2ccccc2)NC(=O)NC1=O.
What is the InChIKey of ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
The InChIKey is DJKWSAHQXULSIR-IQDIHOQSSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-23-14(20)12-11-10(24-9-6-4-3-5-7-9)8-17(13(11)12)15(21)18-16(22)19-17/h3-7,10-13H,2,8H2,1H3,(H2,18,19,21,22)/t10-,11+,12+,13+,17?/m1/s1.
What are the key properties of ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate?
ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate is sourced from PubChem (CID 11046233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).