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

C25H28ClFN2O4 — CID 175872317

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2O[C@](C)(c2ccc(Cl)cc2F)O3)[C@@H]2CC[C@H]21
InChIInChI=1S/C25H28ClFN2O4/c1-24(2,3)33-23(30)29-13-12-28(18-10-11-19(18)29)20-6-5-7-21-22(20)32-25(4,31-21)16-9-8-15(26)14-17(16)27/h5-9,14,18-19H,10-13H2,1-4H3/t18-,19-,25-/m1/s1
InChIKeyPWWYSOJQRHZDIG-MPCDZSKCSA-N
MW474.96 g/mol
LogP5.71
Rot. Bonds2

About 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

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 (PubChem CID 175872317) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175872317
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2O[C@](C)(c2ccc(Cl)cc2F)O3)[C@@H]2CC[C@H]21
InChIInChI=1S/C25H28ClFN2O4/c1-24(2,3)33-23(30)29-13-12-28(18-10-11-19(18)29)20-6-5-7-21-22(20)32-25(4,31-21)16-9-8-15(26)14-17(16)27/h5-9,14,18-19H,10-13H2,1-4H3/t18-,19-,25-/m1/s1
InChIKeyPWWYSOJQRHZDIG-MPCDZSKCSA-N
XLogP5.71
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate
CID 175861138
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
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
4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-5,6-dihydro-1H-1,2,4-triazine
CID 171841871
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1-benzofuran-7-yl]piperidine-1-carboxylate
CID 166074622
methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 176721152
4-bromo-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxole;4-chloro-1-(1,1-dimethoxyethyl)-2-fluorobenzene
CID 167638492
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-2,4-dihydrochromen-8-yl]piperidine-1-carboxylate
CID 167451465
[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol
CID 146651786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2cccc3c2O[C@](C)(c2ccc(Cl)cc2F)O3)[C@@H]2CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is PWWYSOJQRHZDIG-MPCDZSKCSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c1-24(2,3)33-23(30)29-13-12-28(18-10-11-19(18)29)20-6-5-7-21-22(20)32-25(4,31-21)16-9-8-15(26)14-17(16)27/h5-9,14,18-19H,10-13H2,1-4H3/t18-,19-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.96 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175872317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).