[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone

C16H20FNO5 — CID 163315615

IUPAC[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1ccc(F)c(O)c1)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C16H20FNO5/c17-11-2-1-10(7-12(11)19)15(22)18-5-3-16(4-6-18)8-13(20)14(21)9-23-16/h1-2,7,13-14,19-21H,3-6,8-9H2/t13-,14+/m1/s1
InChIKeyQSPLZXHQCPIOJT-KGLIPLIRSA-N
MW325.34 g/mol
LogP0.65
Rot. Bonds1

About [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone

[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone (PubChem CID 163315615) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone
PubChem CID163315615
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Name[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1ccc(F)c(O)c1)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C16H20FNO5/c17-11-2-1-10(7-12(11)19)15(22)18-5-3-16(4-6-18)8-13(20)14(21)9-23-16/h1-2,7,13-14,19-21H,3-6,8-9H2/t13-,14+/m1/s1
InChIKeyQSPLZXHQCPIOJT-KGLIPLIRSA-N
XLogP0.65
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-fluoro-2-methylphenyl)methanone
CID 163316302
[3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 131659686
(4-fluoro-3-hydroxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 90382644
(3-fluoro-4-hydroxyphenyl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154818101
(3-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134080148
(4-fluorophenyl)-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 131659617
(3,4-difluorophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304505
(3,4-difluorophenyl)-[(3R,5S)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419415
(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 110203454
(4,4-diethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 63213419
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385574

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone (CID 163315615) is [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone is O=C(c1ccc(F)c(O)c1)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone?
The InChIKey is QSPLZXHQCPIOJT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20FNO5/c17-11-2-1-10(7-12(11)19)15(22)18-5-3-16(4-6-18)8-13(20)14(21)9-23-16/h1-2,7,13-14,19-21H,3-6,8-9H2/t13-,14+/m1/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone?
[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone has a molecular weight of 325.34 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-fluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 163315615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).