9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid

C19H27F2NO5 — CID 154916360

IUPAC9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
SMILESCC1(O)CCOC2(CCN(Cc3ccccc3OC(F)F)CC2)C1.O=CO
InChIInChI=1S/C18H25F2NO3.CH2O2/c1-17(22)8-11-23-18(13-17)6-9-21(10-7-18)12-14-4-2-3-5-15(14)24-16(19)20;2-1-3/h2-5,16,22H,6-13H2,1H3;1H,(H,2,3)
InChIKeyMPDYYJLGNLHIRS-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.88
Rot. Bonds4

About 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid

9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid (PubChem CID 154916360) has the molecular formula C19H27F2NO5 and a molecular weight of 387.42 g/mol. Its IUPAC name is 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid.

Molecular Properties

Compound Name9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
PubChem CID154916360
Molecular FormulaC19H27F2NO5
Molecular Weight387.42 g/mol
Exact Mass387.19
IUPAC Name9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
SMILESCC1(O)CCOC2(CCN(Cc3ccccc3OC(F)F)CC2)C1.O=CO
InChIInChI=1S/C18H25F2NO3.CH2O2/c1-17(22)8-11-23-18(13-17)6-9-21(10-7-18)12-14-4-2-3-5-15(14)24-16(19)20;2-1-3/h2-5,16,22H,6-13H2,1H3;1H,(H,2,3)
InChIKeyMPDYYJLGNLHIRS-UHFFFAOYSA-N
XLogP2.88
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916082
9-[(4-fluoro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135091697
N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166622521
1-[[2-(difluoromethoxy)phenyl]methyl]-N,4-dimethylpiperidin-4-amine
CID 115303878
formic acid;4-methyl-9-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 171316787
9-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135090543
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
4-methyl-9-[[4-(3-methylphenyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135091088
3-[[[2-(difluoromethoxy)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848379
(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172909970
2-[[2-(difluoromethoxy)phenyl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
CID 45213726
1-[2-(difluoromethoxy)phenyl]-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743674

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The IUPAC name of 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid (CID 154916360) is 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid.
What is the SMILES notation for 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The canonical SMILES for 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid is CC1(O)CCOC2(CCN(Cc3ccccc3OC(F)F)CC2)C1.O=CO.
What is the InChIKey of 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The InChIKey is MPDYYJLGNLHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3.CH2O2/c1-17(22)8-11-23-18(13-17)6-9-21(10-7-18)12-14-4-2-3-5-15(14)24-16(19)20;2-1-3/h2-5,16,22H,6-13H2,1H3;1H,(H,2,3).
What are the key properties of 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid has a molecular weight of 387.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid is sourced from PubChem (CID 154916360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).