1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane

C25H41NO3 — CID 117065155

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane
SMILESC.CCCC(C(=O)c1ccc2c(c1)OCO2)N1C(C)(C)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C24H37NO3.CH4/c1-10-11-17(20(26)16-12-13-18-19(14-16)28-15-27-18)25-23(6,7)21(2,3)22(4,5)24(25,8)9;/h12-14,17H,10-11,15H2,1-9H3;1H4
InChIKeyWXPQKXDTLMQJTJ-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.33
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane

1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane (PubChem CID 117065155) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane
PubChem CID117065155
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane
SMILESC.CCCC(C(=O)c1ccc2c(c1)OCO2)N1C(C)(C)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C24H37NO3.CH4/c1-10-11-17(20(26)16-12-13-18-19(14-16)28-15-27-18)25-23(6,7)21(2,3)22(4,5)24(25,8)9;/h12-14,17H,10-11,15H2,1-9H3;1H4
InChIKeyWXPQKXDTLMQJTJ-UHFFFAOYSA-N
XLogP6.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
CID 165362319
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
CID 165362037
1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
CID 165361550
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
CID 175663269
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane (CID 117065155) is 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane is C.CCCC(C(=O)c1ccc2c(c1)OCO2)N1C(C)(C)C(C)(C)C(C)(C)C1(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane?
The InChIKey is WXPQKXDTLMQJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3.CH4/c1-10-11-17(20(26)16-12-13-18-19(14-16)28-15-27-18)25-23(6,7)21(2,3)22(4,5)24(25,8)9;/h12-14,17H,10-11,15H2,1-9H3;1H4.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane?
1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane has a molecular weight of 403.61 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane is sourced from PubChem (CID 117065155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).