tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate

C25H27ClFNO5 — CID 166020655

IUPACtert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(O)(c1cccc3c1OC(C)(c1ccc(Cl)cc1F)O3)C2
InChIInChI=1S/C25H27ClFNO5/c1-22(2,3)33-21(29)28-13-24(14-28)11-25(30,12-24)17-6-5-7-19-20(17)32-23(4,31-19)16-9-8-15(26)10-18(16)27/h5-10,30H,11-14H2,1-4H3
InChIKeyGPJWIDJMRGHAEP-UHFFFAOYSA-N
MW475.94 g/mol
LogP5.34
Rot. Bonds2

About tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166020655) has the molecular formula C25H27ClFNO5 and a molecular weight of 475.94 g/mol. Its IUPAC name is tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166020655
Molecular FormulaC25H27ClFNO5
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Nametert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(O)(c1cccc3c1OC(C)(c1ccc(Cl)cc1F)O3)C2
InChIInChI=1S/C25H27ClFNO5/c1-22(2,3)33-21(29)28-13-24(14-28)11-25(30,12-24)17-6-5-7-19-20(17)32-23(4,31-19)16-9-8-15(26)10-18(16)27/h5-10,30H,11-14H2,1-4H3
InChIKeyGPJWIDJMRGHAEP-UHFFFAOYSA-N
XLogP5.34
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,6R)-5-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 175872317
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167011218
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene
CID 167638492
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate
CID 166074622
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-(oxomethylidene)-1-benzofuran-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095098
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate (CID 166020655) is tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CC(O)(c1cccc3c1OC(C)(c1ccc(Cl)cc1F)O3)C2.
What is the InChIKey of tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GPJWIDJMRGHAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO5/c1-22(2,3)33-21(29)28-13-24(14-28)11-25(30,12-24)17-6-5-7-19-20(17)32-23(4,31-19)16-9-8-15(26)10-18(16)27/h5-10,30H,11-14H2,1-4H3.
What are the key properties of tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 475.94 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166020655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).