methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate

C17H23NO3 — CID 169049754

IUPACmethyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3(CCN2)CCC3OC)cc1
InChIInChI=1S/C17H23NO3/c1-20-15-7-8-17(15)9-10-18-14(11-17)12-3-5-13(6-4-12)16(19)21-2/h3-6,14-15,18H,7-11H2,1-2H3
InChIKeyVDQJLQQQITZRML-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate

methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate (PubChem CID 169049754) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
PubChem CID169049754
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3(CCN2)CCC3OC)cc1
InChIInChI=1S/C17H23NO3/c1-20-15-7-8-17(15)9-10-18-14(11-17)12-3-5-13(6-4-12)16(19)21-2/h3-6,14-15,18H,7-11H2,1-2H3
InChIKeyVDQJLQQQITZRML-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 170273726
methyl 4-[(6S)-2-methylsulfanyl-7-azaspiro[3.5]nonan-6-yl]benzoate
CID 178035531
methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate
CID 169049737
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626
methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
CID 176894565
tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 166158419

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate?
The IUPAC name of methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate (CID 169049754) is methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate.
What is the SMILES notation for methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate?
The canonical SMILES for methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate is COC(=O)c1ccc(C2CC3(CCN2)CCC3OC)cc1.
What is the InChIKey of methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate?
The InChIKey is VDQJLQQQITZRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-15-7-8-17(15)9-10-18-14(11-17)12-3-5-13(6-4-12)16(19)21-2/h3-6,14-15,18H,7-11H2,1-2H3.
What are the key properties of methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate?
methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate has a molecular weight of 289.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate is sourced from PubChem (CID 169049754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).