methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate

C17H21NO4 — CID 164871257

IUPACmethyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)C1C(=O)CN(Cc2ccc(OC)cc2)C12CCC2
InChIInChI=1S/C17H21NO4/c1-21-13-6-4-12(5-7-13)10-18-11-14(19)15(16(20)22-2)17(18)8-3-9-17/h4-7,15H,3,8-11H2,1-2H3
InChIKeyLPFVAQMRIJVDGM-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.79
Rot. Bonds4

About methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate

methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate (PubChem CID 164871257) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
PubChem CID164871257
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)C1C(=O)CN(Cc2ccc(OC)cc2)C12CCC2
InChIInChI=1S/C17H21NO4/c1-21-13-6-4-12(5-7-13)10-18-11-14(19)15(16(20)22-2)17(18)8-3-9-17/h4-7,15H,3,8-11H2,1-2H3
InChIKeyLPFVAQMRIJVDGM-UHFFFAOYSA-N
XLogP1.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 162648771
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
CID 143641585
methyl (2S,3S)-2-(2-methoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 98056170
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-oxopiperidine-2,2-dicarboxylic acid
CID 67212181
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611
(1S,5R)-9-[(4-methoxyphenyl)methyl]-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 154598891
(3R)-N-hydroxy-2-[(4-methoxyphenyl)methyl]-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxamide;methyl (3R)-2-[(4-methoxyphenyl)methyl]-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
CID 54573548

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate (CID 164871257) is methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate is COC(=O)C1C(=O)CN(Cc2ccc(OC)cc2)C12CCC2.
What is the InChIKey of methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate?
The InChIKey is LPFVAQMRIJVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-13-6-4-12(5-7-13)10-18-11-14(19)15(16(20)22-2)17(18)8-3-9-17/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate?
methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)methyl]-7-oxo-5-azaspiro[3.4]octane-8-carboxylate is sourced from PubChem (CID 164871257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).