tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C24H35N3O4 — CID 91507389

IUPACtert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(C(C)(C)C)cc3)NO2)CC1
InChIInChI=1S/C24H35N3O4/c1-22(2,3)18-9-7-17(8-10-18)16-25-20(28)19-15-24(31-26-19)11-13-27(14-12-24)21(29)30-23(4,5)6/h7-10,15,26H,11-14,16H2,1-6H3,(H,25,28)
InChIKeyVJGWBAQNBOEGFY-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 91507389) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID91507389
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(C(C)(C)C)cc3)NO2)CC1
InChIInChI=1S/C24H35N3O4/c1-22(2,3)18-9-7-17(8-10-18)16-25-20(28)19-15-24(31-26-19)11-13-27(14-12-24)21(29)30-23(4,5)6/h7-10,15,26H,11-14,16H2,1-6H3,(H,25,28)
InChIKeyVJGWBAQNBOEGFY-UHFFFAOYSA-N
XLogP3.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90911012
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
3-(4-Tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91223295
Tert-butyl 3-(benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 90739333
2-[(4-Tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
CID 90748659
[3-(Benzylcarbamoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] tert-butyl carbonate
CID 90839387
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90845726
3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide
CID 90854053
Tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 90959920
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
CID 91004234
Tert-butyl [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] carbonate
CID 91069369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 91507389) is tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(C(C)(C)C)cc3)NO2)CC1.
What is the InChIKey of tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is VJGWBAQNBOEGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-22(2,3)18-9-7-17(8-10-18)16-25-20(28)19-15-24(31-26-19)11-13-27(14-12-24)21(29)30-23(4,5)6/h7-10,15,26H,11-14,16H2,1-6H3,(H,25,28).
What are the key properties of tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-tert-butylphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 91507389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).