tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate

C20H27BrF2N2O4S — CID 169036490

IUPACtert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(F)S(=O)(=O)NC1C(Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C20H27BrF2N2O4S/c1-12(22)30(27,28)24-17-15(10-13-6-5-7-14(21)16(13)23)25(11-20(17)8-9-20)18(26)29-19(2,3)4/h5-7,12,15,17,24H,8-11H2,1-4H3
InChIKeyAIYMROMQTORHQH-UHFFFAOYSA-N
MW509.41 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 169036490) has the molecular formula C20H27BrF2N2O4S and a molecular weight of 509.41 g/mol. Its IUPAC name is tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID169036490
Molecular FormulaC20H27BrF2N2O4S
Molecular Weight509.41 g/mol
Exact Mass508.08
IUPAC Nametert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(F)S(=O)(=O)NC1C(Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C20H27BrF2N2O4S/c1-12(22)30(27,28)24-17-15(10-13-6-5-7-14(21)16(13)23)25(11-20(17)8-9-20)18(26)29-19(2,3)4/h5-7,12,15,17,24H,8-11H2,1-4H3
InChIKeyAIYMROMQTORHQH-UHFFFAOYSA-N
XLogP4.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036804
tert-butyl (6S,7S)-7-(dimethylsulfamoylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162749754
tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169174066
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 165393528
6-[(3-bromo-2,5-difluorophenyl)methyl]-7-(difluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 175932979
(6S,7S)-7-(difluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(1-methoxycyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036376
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
CID 165393577
(6S,7S)-7-(fluoromethylsulfonylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-[(2S)-2-fluoropropyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036642
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-hydroxy-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 162749693
(1R)-1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-(oxetan-2-ylmethyl)-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 170193822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate (CID 169036490) is tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate is CC(F)S(=O)(=O)NC1C(Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)CC12CC2.
What is the InChIKey of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is AIYMROMQTORHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrF2N2O4S/c1-12(22)30(27,28)24-17-15(10-13-6-5-7-14(21)16(13)23)25(11-20(17)8-9-20)18(26)29-19(2,3)4/h5-7,12,15,17,24H,8-11H2,1-4H3.
What are the key properties of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 509.41 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 169036490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).