methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate

C16H21NO3 — CID 170273726

IUPACmethyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3(CCN2)CC(O)C3)cc1
InChIInChI=1S/C16H21NO3/c1-20-15(19)12-4-2-11(3-5-12)14-10-16(6-7-17-14)8-13(18)9-16/h2-5,13-14,17-18H,6-10H2,1H3
InChIKeyJEPJVMDSPOLAJH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.04
Rot. Bonds2

About methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate

methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate (PubChem CID 170273726) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
PubChem CID170273726
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3(CCN2)CC(O)C3)cc1
InChIInChI=1S/C16H21NO3/c1-20-15(19)12-4-2-11(3-5-12)14-10-16(6-7-17-14)8-13(18)9-16/h2-5,13-14,17-18H,6-10H2,1H3
InChIKeyJEPJVMDSPOLAJH-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate?
The IUPAC name of methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate (CID 170273726) is methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate.
What is the SMILES notation for methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate?
The canonical SMILES for methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate is COC(=O)c1ccc(C2CC3(CCN2)CC(O)C3)cc1.
What is the InChIKey of methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate?
The InChIKey is JEPJVMDSPOLAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-20-15(19)12-4-2-11(3-5-12)14-10-16(6-7-17-14)8-13(18)9-16/h2-5,13-14,17-18H,6-10H2,1H3.
What are the key properties of methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate?
methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate has a molecular weight of 275.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate is sourced from PubChem (CID 170273726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).