2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate

C21H28N2O6 — CID 168989746

IUPAC2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCCN1CCCCC12COC2
InChIInChI=1S/C21H28N2O6/c1-15(19(24)16-5-6-17-18(11-16)29-14-28-17)22(2)20(25)27-10-9-23-8-4-3-7-21(23)12-26-13-21/h5-6,11,15H,3-4,7-10,12-14H2,1-2H3
InChIKeyVGOXFUWZABDRGC-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.31
Rot. Bonds6

About 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate

2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 168989746) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID168989746
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCCN1CCCCC12COC2
InChIInChI=1S/C21H28N2O6/c1-15(19(24)16-5-6-17-18(11-16)29-14-28-17)22(2)20(25)27-10-9-23-8-4-3-7-21(23)12-26-13-21/h5-6,11,15H,3-4,7-10,12-14H2,1-2H3
InChIKeyVGOXFUWZABDRGC-UHFFFAOYSA-N
XLogP2.31
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 177118516
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 168989777
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
CID 168989796
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795
2-(2-oxa-7-azaspiro[3.4]octan-7-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 167310060
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate
CID 167310059
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
(2-acetamido-2-methylpropyl) N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990198

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate (CID 168989746) is 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)OCCN1CCCCC12COC2.
What is the InChIKey of 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is VGOXFUWZABDRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-15(19(24)16-5-6-17-18(11-16)29-14-28-17)22(2)20(25)27-10-9-23-8-4-3-7-21(23)12-26-13-21/h5-6,11,15H,3-4,7-10,12-14H2,1-2H3.
What are the key properties of 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate?
2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 404.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 168989746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).