tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

C20H26F2N2O3 — CID 166445604

IUPACtert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(C)(C)c3c(F)cccc3F)NC2=O)C1
InChIInChI=1S/C20H26F2N2O3/c1-18(2,3)27-17(26)24-10-20(11-24)9-14(23-16(20)25)19(4,5)15-12(21)7-6-8-13(15)22/h6-8,14H,9-11H2,1-5H3,(H,23,25)
InChIKeyZFBKELNEQBRUJC-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 166445604) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
PubChem CID166445604
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(C)(C)c3c(F)cccc3F)NC2=O)C1
InChIInChI=1S/C20H26F2N2O3/c1-18(2,3)27-17(26)24-10-20(11-24)9-14(23-16(20)25)19(4,5)15-12(21)7-6-8-13(15)22/h6-8,14H,9-11H2,1-5H3,(H,23,25)
InChIKeyZFBKELNEQBRUJC-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-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

N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-N-methylpivalamide
CID 45271813
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)pivalamide
CID 45273602
2-Pyrrolidinone, 5-((4-fluorophenyl)methyl)-3,3-dimethyl-
CID 3024920
2-Pyrrolidinone, 3-ethyl-5-((2-fluorophenyl)methyl)-3-methyl-
CID 3024939
2-Pyrrolidinone, 5-((2-fluorophenyl)methyl)-3,3-dimethyl-
CID 3024926
2-Pyrrolidinone, 3-ethyl-5-((4-fluorophenyl)methyl)-3-methyl-
CID 3024931
1-Oxo-4-phenyl-2,8-diaza-spiro(4.5)decane-8-carboxylic acid t-butyl ester
CID 57613911
1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680926
1-(cyclopropanecarbonyl)-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680928
1-[2-(2-Fluorophenyl)-2-methylpropanoyl]pyrrolidine-3-carboxamide
CID 53574750
1-(4-fluorophenyl)-N-[2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 56820349
2-[2-(4-fluorophenyl)acetyl]-N-methyl-2-azaspiro[4.4]nonane-4-carboxamide
CID 71836669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate (CID 166445604) is tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(C(C)(C)c3c(F)cccc3F)NC2=O)C1.
What is the InChIKey of tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is ZFBKELNEQBRUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c1-18(2,3)27-17(26)24-10-20(11-24)9-14(23-16(20)25)19(4,5)15-12(21)7-6-8-13(15)22/h6-8,14H,9-11H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(2,6-difluorophenyl)propan-2-yl]-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 166445604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).