[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate

C20H17NO5 — CID 171987194

IUPAC[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
SMILESCOc1ccc([C@@H]2CC23N=C(c2ccccc2)OC3=O)cc1OC(C)=O
InChIInChI=1S/C20H17NO5/c1-12(22)25-17-10-14(8-9-16(17)24-2)15-11-20(15)19(23)26-18(21-20)13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3/t15-,20?/m0/s1
InChIKeyCVDFQRLDLCTZHL-OOJLDXBWSA-N
MW351.36 g/mol
LogP2.85
Rot. Bonds4

About [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate

[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate (PubChem CID 171987194) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
PubChem CID171987194
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate
SMILESCOc1ccc([C@@H]2CC23N=C(c2ccccc2)OC3=O)cc1OC(C)=O
InChIInChI=1S/C20H17NO5/c1-12(22)25-17-10-14(8-9-16(17)24-2)15-11-20(15)19(23)26-18(21-20)13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3/t15-,20?/m0/s1
InChIKeyCVDFQRLDLCTZHL-OOJLDXBWSA-N
XLogP2.85
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(3,4-dimethoxyphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 832367
[4-[(2R,3R)-5-benzylsulfanyl-7-oxo-6-thia-4-azaspiro[2.4]hept-4-en-2-yl]-2-methoxyphenyl] acetate
CID 21147161
2-(3,4-dimethoxyphenyl)-5-[(1E,3E)-penta-1,3-dienyl]-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 101251096
(2R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 504602
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate
CID 11530842
(7-methoxy-3-methyl-2-phenyl-3,4-dihydro-2H-chromen-6-yl) acetate
CID 154203925
[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
CID 1044917
[(2S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4-phenyl-2H-imidazol-1-yl] acetate
CID 1124736
[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate
CID 131974426

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate (CID 171987194) is [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate is COc1ccc([C@@H]2CC23N=C(c2ccccc2)OC3=O)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate?
The InChIKey is CVDFQRLDLCTZHL-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12(22)25-17-10-14(8-9-16(17)24-2)15-11-20(15)19(23)26-18(21-20)13-6-4-3-5-7-13/h3-10,15H,11H2,1-2H3/t15-,20?/m0/s1.
What are the key properties of [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate?
[2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate has a molecular weight of 351.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(2S)-7-oxo-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-2-yl]phenyl] acetate is sourced from PubChem (CID 171987194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).