2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

C21H30N2O3 — CID 137338739

IUPAC2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccccc2CN2C[C@H]3C[C@@H](O)[C@H]3C2)CC1
InChIInChI=1S/C21H30N2O3/c1-15-6-8-23(9-7-15)21(25)14-26-20-5-3-2-4-16(20)11-22-12-17-10-19(24)18(17)13-22/h2-5,15,17-19,24H,6-14H2,1H3/t17-,18+,19-/m1/s1
InChIKeyZWQBRKPSEALMSL-CEXWTWQISA-N
MW358.48 g/mol
LogP2.14
Rot. Bonds5

About 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 137338739) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID137338739
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccccc2CN2C[C@H]3C[C@@H](O)[C@H]3C2)CC1
InChIInChI=1S/C21H30N2O3/c1-15-6-8-23(9-7-15)21(25)14-26-20-5-3-2-4-16(20)11-22-12-17-10-19(24)18(17)13-22/h2-5,15,17-19,24H,6-14H2,1H3/t17-,18+,19-/m1/s1
InChIKeyZWQBRKPSEALMSL-CEXWTWQISA-N
XLogP2.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
2-[2-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 133121312
(1S,5R,6S)-3-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137342988
(1S,5R,6R)-3-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137343050
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55950590
2-[2-(aminomethyl)phenoxy]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103504976
2-(2-ethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023413
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 42499454
2-[2-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530183
2-(2-ethylphenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124684295
2-(2-ethylphenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95606814

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (CID 137338739) is 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)COc2ccccc2CN2C[C@H]3C[C@@H](O)[C@H]3C2)CC1.
What is the InChIKey of 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is ZWQBRKPSEALMSL-CEXWTWQISA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-6-8-23(9-7-15)21(25)14-26-20-5-3-2-4-16(20)11-22-12-17-10-19(24)18(17)13-22/h2-5,15,17-19,24H,6-14H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 358.48 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 137338739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).