tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C21H30F2N2O3 — CID 155894943

IUPACtert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1c(F)ccc(F)c1C1CN(C(=O)OC(C)(C)C)CCC12CCNCC2
InChIInChI=1S/C21H30F2N2O3/c1-20(2,3)28-19(26)25-12-9-21(7-10-24-11-8-21)14(13-25)17-15(22)5-6-16(23)18(17)27-4/h5-6,14,24H,7-13H2,1-4H3
InChIKeyGBCJUBUKLVVEFL-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 155894943) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID155894943
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC Nametert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1c(F)ccc(F)c1C1CN(C(=O)OC(C)(C)C)CCC12CCNCC2
InChIInChI=1S/C21H30F2N2O3/c1-20(2,3)28-19(26)25-12-9-21(7-10-24-11-8-21)14(13-25)17-15(22)5-6-16(23)18(17)27-4/h5-6,14,24H,7-13H2,1-4H3
InChIKeyGBCJUBUKLVVEFL-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-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 5-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 150768976
tert-butyl 5-(2-chloro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 157457027
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 5-methyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131391492
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 149148735
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 149433806
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 155894943) is tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is COc1c(F)ccc(F)c1C1CN(C(=O)OC(C)(C)C)CCC12CCNCC2.
What is the InChIKey of tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is GBCJUBUKLVVEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-20(2,3)28-19(26)25-12-9-21(7-10-24-11-8-21)14(13-25)17-15(22)5-6-16(23)18(17)27-4/h5-6,14,24H,7-13H2,1-4H3.
What are the key properties of tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 155894943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).