[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate

C20H27N3O6 — CID 91319727

IUPAC[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
SMILESCOCCOCC(=O)N1CCC2(C=C(OC(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C20H27N3O6/c1-26-11-12-27-15-18(24)23-9-7-20(8-10-23)13-17(22-29-20)28-19(25)21-14-16-5-3-2-4-6-16/h2-6,13,22H,7-12,14-15H2,1H3,(H,21,25)
InChIKeyHJMQRMKGFRFAND-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.31
Rot. Bonds8

About [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate

[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate (PubChem CID 91319727) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
PubChem CID91319727
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
SMILESCOCCOCC(=O)N1CCC2(C=C(OC(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C20H27N3O6/c1-26-11-12-27-15-18(24)23-9-7-20(8-10-23)13-17(22-29-20)28-19(25)21-14-16-5-3-2-4-6-16/h2-6,13,22H,7-12,14-15H2,1H3,(H,21,25)
InChIKeyHJMQRMKGFRFAND-UHFFFAOYSA-N
XLogP1.31
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(4aS,7S,7aR)-4-methyl-3-oxo-4a,6,7,7a-tetrahydrofuro[3,2-b][1,4]oxazin-7-yl] N-benzylcarbamate
CID 46232767
3-[(2-Fluorophenyl)methyl]-8-[2-(2-methoxyethoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901810
tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138695845
2-[2-[2-[[2-[4-(Dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethylcarbamic acid
CID 138696143
2-(1-benzylpiperidin-4-yl)oxy-N-butylacetamide
CID 20298129
N-ethyl-2-(1-benzylpiperidin-4-oxy)acetamide
CID 20298131
3-Benzyl-8-[2-(2-methoxyethoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901915
[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-benzylcarbamate
CID 69770468
[1-[3-(Benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 91144084
tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate
CID 91172432
N-benzyl-8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91335263
[8-(2-phenylmethoxyacetyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
CID 91507770

Frequently Asked Questions

What is the IUPAC name of [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
The IUPAC name of [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate (CID 91319727) is [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate.
What is the SMILES notation for [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
The canonical SMILES for [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate is COCCOCC(=O)N1CCC2(C=C(OC(=O)NCc3ccccc3)NO2)CC1.
What is the InChIKey of [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
The InChIKey is HJMQRMKGFRFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-26-11-12-27-15-18(24)23-9-7-20(8-10-23)13-17(22-29-20)28-19(25)21-14-16-5-3-2-4-6-16/h2-6,13,22H,7-12,14-15H2,1H3,(H,21,25).
What are the key properties of [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate has a molecular weight of 405.45 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate is sourced from PubChem (CID 91319727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).