methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate

C17H24N2O2 — CID 63161957

IUPACmethyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC3(CCCC3)CC2)ccc1N
InChIInChI=1S/C17H24N2O2/c1-21-16(20)14-12-13(4-5-15(14)18)19-10-8-17(9-11-19)6-2-3-7-17/h4-5,12H,2-3,6-11,18H2,1H3
InChIKeyIKPOYUAOUJHBNX-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.22
Rot. Bonds2

About methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate

methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate (PubChem CID 63161957) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
PubChem CID63161957
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC3(CCCC3)CC2)ccc1N
InChIInChI=1S/C17H24N2O2/c1-21-16(20)14-12-13(4-5-15(14)18)19-10-8-17(9-11-19)6-2-3-7-17/h4-5,12H,2-3,6-11,18H2,1H3
InChIKeyIKPOYUAOUJHBNX-UHFFFAOYSA-N
XLogP3.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
2-amino-4-(8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 104500617
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate
CID 146347076
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 135305096
methyl 2-amino-5-[(1-methylcyclopentyl)amino]benzoate
CID 64688080
4-(3-azaspiro[5.5]undecan-3-yl)-2-chlorobenzoic acid
CID 63514704

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate?
The IUPAC name of methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate (CID 63161957) is methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate is COC(=O)c1cc(N2CCC3(CCCC3)CC2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate?
The InChIKey is IKPOYUAOUJHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-21-16(20)14-12-13(4-5-15(14)18)19-10-8-17(9-11-19)6-2-3-7-17/h4-5,12H,2-3,6-11,18H2,1H3.
What are the key properties of methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate?
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate has a molecular weight of 288.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate is sourced from PubChem (CID 63161957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).