[2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium

C21H32N3O4+ — CID 156744804

IUPAC[2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium
SMILESCOCC1N(c2ccccc2[NH+]=O)CCC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H31N3O4/c1-20(2,3)28-19(25)23-12-9-21(10-13-23)11-14-24(18(21)15-27-4)17-8-6-5-7-16(17)22-26/h5-8,18H,9-15H2,1-4H3/p+1
InChIKeyZCDHWPLMHVHQAZ-UHFFFAOYSA-O
MW390.50 g/mol
LogP2.41
Rot. Bonds4

About [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium

[2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium (PubChem CID 156744804) has the molecular formula C21H32N3O4+ and a molecular weight of 390.50 g/mol. Its IUPAC name is [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium.

Molecular Properties

Compound Name[2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium
PubChem CID156744804
Molecular FormulaC21H32N3O4+
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC Name[2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium
SMILESCOCC1N(c2ccccc2[NH+]=O)CCC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H31N3O4/c1-20(2,3)28-19(25)23-12-9-21(10-13-23)11-14-24(18(21)15-27-4)17-8-6-5-7-16(17)22-26/h5-8,18H,9-15H2,1-4H3/p+1
InChIKeyZCDHWPLMHVHQAZ-UHFFFAOYSA-O
XLogP2.41
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
tert-butyl spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;N-(2-methoxyethyl)acetamide
CID 143786118
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
8-O-tert-butyl 3-O-methyl (3S,4S)-4-hydroxy-8-azaspiro[4.5]decane-3,8-dicarboxylate
CID 97111241
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297

Frequently Asked Questions

What is the IUPAC name of [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium?
The IUPAC name of [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium (CID 156744804) is [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium.
What is the SMILES notation for [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium?
The canonical SMILES for [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium is COCC1N(c2ccccc2[NH+]=O)CCC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium?
The InChIKey is ZCDHWPLMHVHQAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31N3O4/c1-20(2,3)28-19(25)23-12-9-21(10-13-23)11-14-24(18(21)15-27-4)17-8-6-5-7-16(17)22-26/h5-8,18H,9-15H2,1-4H3/p+1.
What are the key properties of [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium?
[2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium has a molecular weight of 390.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(methoxymethyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-oxoazanium is sourced from PubChem (CID 156744804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).