[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

C20H26FNO4 — CID 135090406

IUPAC[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESC[C@]1(O)CC2(CCN(C(=O)C3(c4ccccc4F)CC3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H26FNO4/c1-18(25)13-19(26-12-16(18)23)8-10-22(11-9-19)17(24)20(6-7-20)14-4-2-3-5-15(14)21/h2-5,16,23,25H,6-13H2,1H3/t16-,18-/m0/s1
InChIKeyDPUJXGSLJJUSQB-WMZOPIPTSA-N
MW363.43 g/mol
LogP1.75
Rot. Bonds2

About [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (PubChem CID 135090406) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
PubChem CID135090406
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESC[C@]1(O)CC2(CCN(C(=O)C3(c4ccccc4F)CC3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H26FNO4/c1-18(25)13-19(26-12-16(18)23)8-10-22(11-9-19)17(24)20(6-7-20)14-4-2-3-5-15(14)21/h2-5,16,23,25H,6-13H2,1H3/t16-,18-/m0/s1
InChIKeyDPUJXGSLJJUSQB-WMZOPIPTSA-N
XLogP1.75
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 72877100
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 110413122
[1-(2-fluorophenyl)cyclopropyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110473638
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
azepan-1-yl-[1-(2-fluorophenyl)cyclopentyl]methanone
CID 110436863
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 124589951
[1-(2-fluorophenyl)cyclobutyl]-(4-methylpiperidin-1-yl)methanone
CID 110436577
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
[1-(2-fluorophenyl)cyclopropyl]-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124959803
[1-(2-fluorophenyl)cyclopropyl]-(2-methylmorpholin-4-yl)methanone
CID 110631401
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 165421120

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (CID 135090406) is [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is C[C@]1(O)CC2(CCN(C(=O)C3(c4ccccc4F)CC3)CC2)OC[C@@H]1O.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The InChIKey is DPUJXGSLJJUSQB-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-18(25)13-19(26-12-16(18)23)8-10-22(11-9-19)17(24)20(6-7-20)14-4-2-3-5-15(14)21/h2-5,16,23,25H,6-13H2,1H3/t16-,18-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone has a molecular weight of 363.43 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 135090406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).