9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid

C18H27NO4 — CID 154916082

IUPAC9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
SMILESCC1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1.O=CO
InChIInChI=1S/C17H25NO2.CH2O2/c1-16(19)9-12-20-17(14-16)7-10-18(11-8-17)13-15-5-3-2-4-6-15;2-1-3/h2-6,19H,7-14H2,1H3;1H,(H,2,3)
InChIKeyVKUIODDRYCCYDL-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.28
Rot. Bonds2

About 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid

9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid (PubChem CID 154916082) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid.

Molecular Properties

Compound Name9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
PubChem CID154916082
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
SMILESCC1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1.O=CO
InChIInChI=1S/C17H25NO2.CH2O2/c1-16(19)9-12-20-17(14-16)7-10-18(11-8-17)13-15-5-3-2-4-6-15;2-1-3/h2-6,19H,7-14H2,1H3;1H,(H,2,3)
InChIKeyVKUIODDRYCCYDL-UHFFFAOYSA-N
XLogP2.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;4-methyl-9-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 171316787
9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916360
4-methyl-9-[[4-(3-methylphenyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135091088
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
2-benzyl-6-oxa-2-azaspiro[4.5]decane
CID 82390526
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
1-[2-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-oxoethyl]pyridin-2-one
CID 164689718
9-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135090543
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-ylethanone
CID 135096486
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 163308760

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The IUPAC name of 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid (CID 154916082) is 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid.
What is the SMILES notation for 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The canonical SMILES for 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid is CC1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1.O=CO.
What is the InChIKey of 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The InChIKey is VKUIODDRYCCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.CH2O2/c1-16(19)9-12-20-17(14-16)7-10-18(11-8-17)13-15-5-3-2-4-6-15;2-1-3/h2-6,19H,7-14H2,1H3;1H,(H,2,3).
What are the key properties of 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid has a molecular weight of 321.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid is sourced from PubChem (CID 154916082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).