tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C20H27N3O4 — CID 90739333

IUPACtert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C20H27N3O4/c1-19(2,3)26-18(25)23-11-9-20(10-12-23)13-16(22-27-20)17(24)21-14-15-7-5-4-6-8-15/h4-8,13,22H,9-12,14H2,1-3H3,(H,21,24)
InChIKeyYQCJFCNZGMQBFA-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 90739333) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID90739333
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C20H27N3O4/c1-19(2,3)26-18(25)23-11-9-20(10-12-23)13-16(22-27-20)17(24)21-14-15-7-5-4-6-8-15/h4-8,13,22H,9-12,14H2,1-3H3,(H,21,24)
InChIKeyYQCJFCNZGMQBFA-UHFFFAOYSA-N
XLogP2.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90884971
N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90911012
8-(dimethylsulfamoyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90931429
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
N-[(2,4-difluorophenyl)methyl]-8-(dimethylsulfamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91488859
Tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 123481592
tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate
CID 143415867
Tert-butyl 2-benzylidene-3-oxopiperazine-1-carboxylate
CID 57037207
tert-butyl N-[[1-benzyl-6-oxo-4-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 101469718
(6E)-1-benzyl-6-(2-methylpropylidene)piperazine-2,5-dione
CID 5386403
4-Benzyl-1-(Boc-amino-acetyl)-piperazine
CID 17750346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 90739333) is tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1.
What is the InChIKey of tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is YQCJFCNZGMQBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-19(2,3)26-18(25)23-11-9-20(10-12-23)13-16(22-27-20)17(24)21-14-15-7-5-4-6-8-15/h4-8,13,22H,9-12,14H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 90739333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).