tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C12H17F2N3O4 — CID 163389928

IUPACtert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(NC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C12H17F2N3O4/c1-10(2,3)21-9(20)17-5-4-11(12(13,14)6-17)7(18)15-8(19)16-11/h4-6H2,1-3H3,(H2,15,16,18,19)
InChIKeyKQCMZYUEBFVDQX-UHFFFAOYSA-N
MW305.28 g/mol
LogP0.84
Rot. Bonds

About tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 163389928) has the molecular formula C12H17F2N3O4 and a molecular weight of 305.28 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID163389928
Molecular FormulaC12H17F2N3O4
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Nametert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(NC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C12H17F2N3O4/c1-10(2,3)21-9(20)17-5-4-11(12(13,14)6-17)7(18)15-8(19)16-11/h4-6H2,1-3H3,(H2,15,16,18,19)
InChIKeyKQCMZYUEBFVDQX-UHFFFAOYSA-N
XLogP0.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 3629994
Tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.5]decane-7-carboxylate
CID 42614218
3-Ethyl-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 22097487
AC1Mtqjd
CID 3653971
8-(3,3,3-Trifluoropropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 17968196
tert-Butyl 4-carbamoyl-4-[(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
CID 86656052
1-(2,2,2-Trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 87605832
Tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 135240991
6,6-Difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257161
(5S)-6,6-difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257213
6,6-Difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane
CID 142404444
5,5-Dimethyl-3-[4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butyl]imidazolidine-2,4-dione
CID 53509324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 163389928) is tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(NC(=O)NC2=O)C(F)(F)C1.
What is the InChIKey of tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is KQCMZYUEBFVDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4/c1-10(2,3)21-9(20)17-5-4-11(12(13,14)6-17)7(18)15-8(19)16-11/h4-6H2,1-3H3,(H2,15,16,18,19).
What are the key properties of tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 305.28 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 163389928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).