1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one

C18H33NO4 — CID 169451637

IUPAC1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one
SMILESCCN(CC(C)=O)C(O)C1COC2(CCC(C(C)(C)C)CC2)O1
InChIInChI=1S/C18H33NO4/c1-6-19(11-13(2)20)16(21)15-12-22-18(23-15)9-7-14(8-10-18)17(3,4)5/h14-16,21H,6-12H2,1-5H3
InChIKeyIWIIDUBMZWSVMD-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.56
Rot. Bonds5

About 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one

1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one (PubChem CID 169451637) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one.

Molecular Properties

Compound Name1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one
PubChem CID169451637
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one
SMILESCCN(CC(C)=O)C(O)C1COC2(CCC(C(C)(C)C)CC2)O1
InChIInChI=1S/C18H33NO4/c1-6-19(11-13(2)20)16(21)15-12-22-18(23-15)9-7-14(8-10-18)17(3,4)5/h14-16,21H,6-12H2,1-5H3
InChIKeyIWIIDUBMZWSVMD-UHFFFAOYSA-N
XLogP2.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-ethylamino]-1-hydroxypropan-2-one
CID 169451451
3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol
CID 169451621
1-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-N,N-dimethylmethanamine
CID 142064985
N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane
CID 174604657
(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol
CID 169451826
N-ethyl-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]cyclohexanamine
CID 14990334
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]morpholine
CID 14990428
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]-2,6-dimethylmorpholine
CID 14990429
(2S)-2-methyl-N-[[(3R)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-methylsulfanylpropanamide
CID 97338610
2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
CID 79123755
(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
CID 135314707
1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
CID 102046626

Frequently Asked Questions

What is the IUPAC name of 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one?
The IUPAC name of 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one (CID 169451637) is 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one.
What is the SMILES notation for 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one?
The canonical SMILES for 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one is CCN(CC(C)=O)C(O)C1COC2(CCC(C(C)(C)C)CC2)O1.
What is the InChIKey of 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one?
The InChIKey is IWIIDUBMZWSVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-6-19(11-13(2)20)16(21)15-12-22-18(23-15)9-7-14(8-10-18)17(3,4)5/h14-16,21H,6-12H2,1-5H3.
What are the key properties of 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one?
1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one has a molecular weight of 327.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one is sourced from PubChem (CID 169451637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).