N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C20H27FN2O5 — CID 155987480

IUPACN-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)COc3cccc(F)c3)CC2)OC[C@]1(C)O
InChIInChI=1S/C20H27FN2O5/c1-14(24)22-17-11-20(28-13-19(17,2)26)6-8-23(9-7-20)18(25)12-27-16-5-3-4-15(21)10-16/h3-5,10,17,26H,6-9,11-13H2,1-2H3,(H,22,24)/t17-,19-/m0/s1
InChIKeySCMUSDLYTUJGIV-HKUYNNGSSA-N
MW394.44 g/mol
LogP1.24
Rot. Bonds4

About N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 155987480) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID155987480
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)COc3cccc(F)c3)CC2)OC[C@]1(C)O
InChIInChI=1S/C20H27FN2O5/c1-14(24)22-17-11-20(28-13-19(17,2)26)6-8-23(9-7-20)18(25)12-27-16-5-3-4-15(21)10-16/h3-5,10,17,26H,6-9,11-13H2,1-2H3,(H,22,24)/t17-,19-/m0/s1
InChIKeySCMUSDLYTUJGIV-HKUYNNGSSA-N
XLogP1.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-9-[2-(1,2-dimethylindol-5-yl)oxyacetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110164224
N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110125008
N-[(3R,4S)-3-hydroxy-3-methyl-9-(pyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110124997
2-(3-fluorophenoxy)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97156389
2-(3-fluorophenoxy)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72939846
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
CID 95723952
N-[(3R,4S)-9-(cyclopentanecarbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110125000
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 120817079
1-[3-[(3-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 132770532
2-(3-fluorophenoxy)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 110156703
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928
2-(3-fluorophenoxy)-N-(1-oxaspiro[4.5]decan-3-yl)acetamide
CID 118763452

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 155987480) is N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@H]1CC2(CCN(C(=O)COc3cccc(F)c3)CC2)OC[C@]1(C)O.
What is the InChIKey of N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is SCMUSDLYTUJGIV-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-14(24)22-17-11-20(28-13-19(17,2)26)6-8-23(9-7-20)18(25)12-27-16-5-3-4-15(21)10-16/h3-5,10,17,26H,6-9,11-13H2,1-2H3,(H,22,24)/t17-,19-/m0/s1.
What are the key properties of N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 394.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-[2-(3-fluorophenoxy)acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 155987480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).