[1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate

C21H27N3O5 — CID 91144084

IUPAC[1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C21H27N3O5/c1-15(25)28-20(2,3)19(27)24-11-9-21(10-12-24)13-17(23-29-21)18(26)22-14-16-7-5-4-6-8-16/h4-8,13,23H,9-12,14H2,1-3H3,(H,22,26)
InChIKeyQIMSCYRMJKCIOA-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.42
Rot. Bonds5

About [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 91144084) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID91144084
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C21H27N3O5/c1-15(25)28-20(2,3)19(27)24-11-9-21(10-12-24)13-17(23-29-21)18(26)22-14-16-7-5-4-6-8-16/h4-8,13,23H,9-12,14H2,1-3H3,(H,22,26)
InChIKeyQIMSCYRMJKCIOA-UHFFFAOYSA-N
XLogP1.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91189665
Tert-butyl [3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
CID 91203294
4-Benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione
CID 71492274
Tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 90739333
[3-(Benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] tert-butyl carbonate
CID 90839387
8-acetyl-N-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91249127
[8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
CID 91319727
N-benzyl-8-[2-(2-methoxyethoxy)acetyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91335263
N-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91488210
Tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91507389
Methyl 3-[2-(benzylamino)prop-2-enoyl-methylamino]-2-[(2-methylpropan-2-yl)oxy]but-3-enoate
CID 129065422
Ethyl 2-[(5-acetamido-1-benzyl-2-methyl-6-oxopyridine-3-carbonyl)amino]acetate
CID 10596235

Frequently Asked Questions

What is the IUPAC name of [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 91144084) is [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1.
What is the InChIKey of [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is QIMSCYRMJKCIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-15(25)28-20(2,3)19(27)24-11-9-21(10-12-24)13-17(23-29-21)18(26)22-14-16-7-5-4-6-8-16/h4-8,13,23H,9-12,14H2,1-3H3,(H,22,26).
What are the key properties of [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 401.46 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 91144084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).