tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate

C14H20F2N2O3 — CID 139371742

IUPACtert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC12CC=CCNC2=O
InChIInChI=1S/C14H20F2N2O3/c1-12(2,3)21-11(20)18-9-14(15,16)8-13(18)6-4-5-7-17-10(13)19/h4-5H,6-9H2,1-3H3,(H,17,19)
InChIKeyGNQLAUMYASHOHE-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.08
Rot. Bonds

About tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate

tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate (PubChem CID 139371742) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
PubChem CID139371742
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nametert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC12CC=CCNC2=O
InChIInChI=1S/C14H20F2N2O3/c1-12(2,3)21-11(20)18-9-14(15,16)8-13(18)6-4-5-7-17-10(13)19/h4-5H,6-9H2,1-3H3,(H,17,19)
InChIKeyGNQLAUMYASHOHE-UHFFFAOYSA-N
XLogP2.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate (CID 139371742) is tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC12CC=CCNC2=O.
What is the InChIKey of tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate?
The InChIKey is GNQLAUMYASHOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-12(2,3)21-11(20)18-9-14(15,16)8-13(18)6-4-5-7-17-10(13)19/h4-5H,6-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate?
tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate is sourced from PubChem (CID 139371742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).