(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C17H24FNO3 — CID 164691850

IUPAC(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1cc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)ccc1F
InChIInChI=1S/C17H24FNO3/c1-12-10-13(2-3-14(12)18)11-19-7-5-17(6-8-19)16(21)15(20)4-9-22-17/h2-3,10,15-16,20-21H,4-9,11H2,1H3/t15-,16-/m0/s1
InChIKeyQXCQYOMCCKSPCJ-HOTGVXAUSA-N
MW309.38 g/mol
LogP1.61
Rot. Bonds2

About (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 164691850) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID164691850
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCc1cc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)ccc1F
InChIInChI=1S/C17H24FNO3/c1-12-10-13(2-3-14(12)18)11-19-7-5-17(6-8-19)16(21)15(20)4-9-22-17/h2-3,10,15-16,20-21H,4-9,11H2,1H3/t15-,16-/m0/s1
InChIKeyQXCQYOMCCKSPCJ-HOTGVXAUSA-N
XLogP1.61
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol with MolForge

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Related Compounds

methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
CID 164690954
[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 62122086
(4S,5S)-9-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164695383
(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164698709
[1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780449
8-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 59805850
2-[(4-fluoro-3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120907093
4-[(4-fluoro-3-methylphenyl)methyl]morpholine-2-carboxylic acid
CID 65067073
2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 82486701
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
3-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732218
(4R,5S)-9-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135088387

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 164691850) is (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is Cc1cc(CN2CCC3(CC2)OCC[C@H](O)[C@@H]3O)ccc1F.
What is the InChIKey of (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is QXCQYOMCCKSPCJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-12-10-13(2-3-14(12)18)11-19-7-5-17(6-8-19)16(21)15(20)4-9-22-17/h2-3,10,15-16,20-21H,4-9,11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 309.38 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 164691850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).