methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate

C16H21NO3 — CID 169049737

IUPACmethyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3(CCCO3)CCN2)cc1
InChIInChI=1S/C16H21NO3/c1-19-15(18)13-5-3-12(4-6-13)14-11-16(8-9-17-14)7-2-10-20-16/h3-6,14,17H,2,7-11H2,1H3
InChIKeyBKXIDPAMSCDLDO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.45
Rot. Bonds2

About methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate

methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate (PubChem CID 169049737) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate
PubChem CID169049737
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate
SMILESCOC(=O)c1ccc(C2CC3(CCCO3)CCN2)cc1
InChIInChI=1S/C16H21NO3/c1-19-15(18)13-5-3-12(4-6-13)14-11-16(8-9-17-14)7-2-10-20-16/h3-6,14,17H,2,7-11H2,1H3
InChIKeyBKXIDPAMSCDLDO-UHFFFAOYSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.45
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-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
CID 169049754
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-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 166158419
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate?
The IUPAC name of methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate (CID 169049737) is methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate.
What is the SMILES notation for methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate?
The canonical SMILES for methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate is COC(=O)c1ccc(C2CC3(CCCO3)CCN2)cc1.
What is the InChIKey of methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate?
The InChIKey is BKXIDPAMSCDLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-15(18)13-5-3-12(4-6-13)14-11-16(8-9-17-14)7-2-10-20-16/h3-6,14,17H,2,7-11H2,1H3.
What are the key properties of methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate?
methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate has a molecular weight of 275.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-oxa-8-azaspiro[4.5]decan-7-yl)benzoate is sourced from PubChem (CID 169049737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).