[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone

C14H16FNO4 — CID 138382958

IUPAC[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1F)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C14H16FNO4/c15-12-3-8(19)1-2-9(12)13(20)16-4-10-11(5-16)14(10,6-17)7-18/h1-3,10-11,17-19H,4-7H2
InChIKeyWXKNOCPIRNGBJE-UHFFFAOYSA-N
MW281.28 g/mol
LogP0.20
Rot. Bonds3

About [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone

[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone (PubChem CID 138382958) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone
PubChem CID138382958
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1F)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C14H16FNO4/c15-12-3-8(19)1-2-9(12)13(20)16-4-10-11(5-16)14(10,6-17)7-18/h1-3,10-11,17-19H,4-7H2
InChIKeyWXKNOCPIRNGBJE-UHFFFAOYSA-N
XLogP0.20
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone with MolForge

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Related Compounds

(2-fluoro-4-hydroxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104873399
[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 122561723
(3-chloropyrrolidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677548
(3-aminopyrrolidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 103840749
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677233
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674348
(2-fluoro-4-hydroxyphenyl)-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
CID 99928743
(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 97339474
(3-ethoxypiperidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940151
(2-fluoro-4-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 86819333
(2-fluoro-4-hydroxyphenyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 107674300
2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one
CID 138381000

Frequently Asked Questions

What is the IUPAC name of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
The IUPAC name of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone (CID 138382958) is [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone.
What is the SMILES notation for [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
The canonical SMILES for [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1F)N1CC2C(C1)C2(CO)CO.
What is the InChIKey of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
The InChIKey is WXKNOCPIRNGBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-12-3-8(19)1-2-9(12)13(20)16-4-10-11(5-16)14(10,6-17)7-18/h1-3,10-11,17-19H,4-7H2.
What are the key properties of [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone?
[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone has a molecular weight of 281.28 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone is sourced from PubChem (CID 138382958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).