ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one

C17H25NO2 — CID 142116001

IUPACethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one
SMILESCC.O=C(CCc1ccccc1)N1CC2CC2C1CO
InChIInChI=1S/C15H19NO2.C2H6/c17-10-14-13-8-12(13)9-16(14)15(18)7-6-11-4-2-1-3-5-11;1-2/h1-5,12-14,17H,6-10H2;1-2H3
InChIKeyZTVJBCUMMJYDFA-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.48
Rot. Bonds4

About ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one

ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one (PubChem CID 142116001) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Nameethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one
PubChem CID142116001
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one
SMILESCC.O=C(CCc1ccccc1)N1CC2CC2C1CO
InChIInChI=1S/C15H19NO2.C2H6/c17-10-14-13-8-12(13)9-16(14)15(18)7-6-11-4-2-1-3-5-11;1-2/h1-5,12-14,17H,6-10H2;1-2H3
InChIKeyZTVJBCUMMJYDFA-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-prop-2-ynyl)-1-methyl-4-phenyl-pyrrolidin-2-one
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(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
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(4R,5R)-5-[(S)-3-(4-Fluoro-phenyl)-1-hydroxy-propyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397917
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 44458725
1-[(2R)-4-acetyl-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 44310908
1-[(2S)-4-acetyl-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 44310909
1-[(2R)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 44310942
1-[(2S)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 44310943
(4R,5R)-5-((S)-1-Hydroxy-2,2-dimethyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397735
2-(3-Fluorophenyl)-1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl]-1-ethanone
CID 91921760
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 97391952
1-Ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one?
The IUPAC name of ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one (CID 142116001) is ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one.
What is the SMILES notation for ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one?
The canonical SMILES for ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one is CC.O=C(CCc1ccccc1)N1CC2CC2C1CO.
What is the InChIKey of ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one?
The InChIKey is ZTVJBCUMMJYDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.C2H6/c17-10-14-13-8-12(13)9-16(14)15(18)7-6-11-4-2-1-3-5-11;1-2/h1-5,12-14,17H,6-10H2;1-2H3.
What are the key properties of ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one?
ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 142116001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).