methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate

C27H23NO4 — CID 110193794

IUPACmethyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(C(C)=O)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C27H23NO4/c1-17(29)24-25(30)28(23(26(31)32-2)16-18-10-4-3-5-11-18)27(24)21-14-8-6-12-19(21)20-13-7-9-15-22(20)27/h3-15,23-24H,16H2,1-2H3/t23-,24?/m0/s1
InChIKeyIDZFEQYHZRGNOM-UXMRNZNESA-N
MW425.48 g/mol
LogP3.74
Rot. Bonds5

About methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate

methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate (PubChem CID 110193794) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate
PubChem CID110193794
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Namemethyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(C(C)=O)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C27H23NO4/c1-17(29)24-25(30)28(23(26(31)32-2)16-18-10-4-3-5-11-18)27(24)21-14-8-6-12-19(21)20-13-7-9-15-22(20)27/h3-15,23-24H,16H2,1-2H3/t23-,24?/m0/s1
InChIKeyIDZFEQYHZRGNOM-UXMRNZNESA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
CID 15358912
methyl 2-(3-amino-2-oxo-4-phenylazetidin-1-yl)-3-phenylpropanoate
CID 20522477
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoate
CID 53316800
methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
CID 134821366
methyl (2R)-2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazepan-1-yl]-3-phenylpropanoate
CID 22836880
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate (CID 110193794) is methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1C(=O)C(C(C)=O)C12c1ccccc1-c1ccccc12.
What is the InChIKey of methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate?
The InChIKey is IDZFEQYHZRGNOM-UXMRNZNESA-N. The full InChI is InChI=1S/C27H23NO4/c1-17(29)24-25(30)28(23(26(31)32-2)16-18-10-4-3-5-11-18)27(24)21-14-8-6-12-19(21)20-13-7-9-15-22(20)27/h3-15,23-24H,16H2,1-2H3/t23-,24?/m0/s1.
What are the key properties of methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate?
methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate has a molecular weight of 425.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 110193794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).