methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate

C21H20N2O4 — CID 2705977

IUPACmethyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C21H20N2O4/c1-27-18(24)16-10-8-14(9-11-16)13-23-19(25)21(22-20(23)26)12-4-6-15-5-2-3-7-17(15)21/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,22,26)/t21-/m1/s1
InChIKeyRRHBMMJKMMIWIP-OAQYLSRUSA-N
MW364.40 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate

methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate (PubChem CID 2705977) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
PubChem CID2705977
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1
InChIInChI=1S/C21H20N2O4/c1-27-18(24)16-10-8-14(9-11-16)13-23-19(25)21(22-20(23)26)12-4-6-15-5-2-3-7-17(15)21/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,22,26)/t21-/m1/s1
InChIKeyRRHBMMJKMMIWIP-OAQYLSRUSA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3'-benzylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810140
(4S)-3'-[(4-chlorophenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7240509
(4S)-3'-[(4-propan-2-ylphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 7240566
3'-[(4-tert-butylphenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 18228444
3'-[(4-bromophenyl)methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 42964276
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-methoxyacetamide
CID 42925453
(4R)-3'-[(5-acetyl-2-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2706160
(4S)-3'-[(3,4-dichlorophenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2102939
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587686
(4R)-3'-[(2-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 40777756
2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2706117
(3S)-3'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 51468020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate (CID 2705977) is methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1.
What is the InChIKey of methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
The InChIKey is RRHBMMJKMMIWIP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-18(24)16-10-8-14(9-11-16)13-23-19(25)21(22-20(23)26)12-4-6-15-5-2-3-7-17(15)21/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,22,26)/t21-/m1/s1.
What are the key properties of methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 2705977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).