2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone

C21H29NO3 — CID 131697083

IUPAC2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone
SMILESCOC1CCC2(CCN(C(=O)CC3(O)CCC3)CC2)c2ccccc21
InChIInChI=1S/C21H29NO3/c1-25-18-7-10-20(17-6-3-2-5-16(17)18)11-13-22(14-12-20)19(23)15-21(24)8-4-9-21/h2-3,5-6,18,24H,4,7-15H2,1H3
InChIKeyYCMYBOJAEQXVRR-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.33
Rot. Bonds3

About 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone

2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone (PubChem CID 131697083) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone
PubChem CID131697083
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone
SMILESCOC1CCC2(CCN(C(=O)CC3(O)CCC3)CC2)c2ccccc21
InChIInChI=1S/C21H29NO3/c1-25-18-7-10-20(17-6-3-2-5-16(17)18)11-13-22(14-12-20)19(23)15-21(24)8-4-9-21/h2-3,5-6,18,24H,4,7-15H2,1H3
InChIKeyYCMYBOJAEQXVRR-UHFFFAOYSA-N
XLogP3.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone (CID 131697083) is 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone is COC1CCC2(CCN(C(=O)CC3(O)CCC3)CC2)c2ccccc21.
What is the InChIKey of 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone?
The InChIKey is YCMYBOJAEQXVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-25-18-7-10-20(17-6-3-2-5-16(17)18)11-13-22(14-12-20)19(23)15-21(24)8-4-9-21/h2-3,5-6,18,24H,4,7-15H2,1H3.
What are the key properties of 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone?
2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone has a molecular weight of 343.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclobutyl)-1-(1-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 131697083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).