methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate

C20H18N2O5 — CID 25387050

IUPACmethyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c1
InChIInChI=1S/C20H18N2O5/c1-26-17(23)14-6-4-5-13(11-14)12-22-18(24)20(21-19(22)25)9-10-27-16-8-3-2-7-15(16)20/h2-8,11H,9-10,12H2,1H3,(H,21,25)/t20-/m0/s1
InChIKeyAWRSIFZISOYCPB-FQEVSTJZSA-N
MW366.37 g/mol
LogP2.20
Rot. Bonds3

About methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate

methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate (PubChem CID 25387050) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
PubChem CID25387050
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c1
InChIInChI=1S/C20H18N2O5/c1-26-17(23)14-6-4-5-13(11-14)12-22-18(24)20(21-19(22)25)9-10-27-16-8-3-2-7-15(16)20/h2-8,11H,9-10,12H2,1H3,(H,21,25)/t20-/m0/s1
InChIKeyAWRSIFZISOYCPB-FQEVSTJZSA-N
XLogP2.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 7772627
3'-[(3-fluoro-4-methoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4883616
(4R)-3'-[(4-tert-butylphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2442704
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 3761688
2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 40791325
(4S)-3'-[2-(4-ethylphenyl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 40630931
propan-2-yl 5-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]furan-2-carboxylate
CID 2454556
(4R)-3'-(trimethylsilylmethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 99804409
(4R)-3'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 41096525
methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 2705977
3'-[(5-chloro-2-methoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 17411522
3'-[(2,5-dimethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 17405515

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate (CID 25387050) is methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c1.
What is the InChIKey of methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
The InChIKey is AWRSIFZISOYCPB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-26-17(23)14-6-4-5-13(11-14)12-22-18(24)20(21-19(22)25)9-10-27-16-8-3-2-7-15(16)20/h2-8,11H,9-10,12H2,1H3,(H,21,25)/t20-/m0/s1.
What are the key properties of methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate?
methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate is sourced from PubChem (CID 25387050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).