methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate

C15H20N2O4 — CID 115935418

IUPACmethyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCCC2(C1)OCCO2
InChIInChI=1S/C15H20N2O4/c1-19-14(18)11-4-2-5-12(16)13(11)17-7-3-6-15(10-17)20-8-9-21-15/h2,4-5H,3,6-10,16H2,1H3
InChIKeyMOPAMRPBDSZUPH-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.40
Rot. Bonds2

About methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate

methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate (PubChem CID 115935418) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
PubChem CID115935418
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namemethyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCCC2(C1)OCCO2
InChIInChI=1S/C15H20N2O4/c1-19-14(18)11-4-2-5-12(16)13(11)17-7-3-6-15(10-17)20-8-9-21-15/h2,4-5H,3,6-10,16H2,1H3
InChIKeyMOPAMRPBDSZUPH-UHFFFAOYSA-N
XLogP1.40
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 5-amino-6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)pyridine-2-carboxylate
CID 114407326
methyl 3-amino-2-(2-methylmorpholin-4-yl)benzoate
CID 112577662
ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
CID 115935311
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
CID 103357703
methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 115935018
2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
CID 133498198
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
CID 113418468
4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)quinolin-3-amine
CID 103963511
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate (CID 115935418) is methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate is COC(=O)c1cccc(N)c1N1CCCC2(C1)OCCO2.
What is the InChIKey of methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate?
The InChIKey is MOPAMRPBDSZUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-19-14(18)11-4-2-5-12(16)13(11)17-7-3-6-15(10-17)20-8-9-21-15/h2,4-5H,3,6-10,16H2,1H3.
What are the key properties of methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate?
methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate has a molecular weight of 292.33 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate is sourced from PubChem (CID 115935418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).