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

C19H26BrFN2O4S — CID 169036804

IUPACtert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(Br)c1F
InChIInChI=1S/C19H26BrFN2O4S/c1-18(2,3)27-17(24)23-11-19(8-9-19)16(22-28(4,25)26)14(23)10-12-6-5-7-13(20)15(12)21/h5-7,14,16,22H,8-11H2,1-4H3
InChIKeyPPEAOIRAEHRESO-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.45
Rot. Bonds4

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

tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 169036804) has the molecular formula C19H26BrFN2O4S and a molecular weight of 477.40 g/mol. Its IUPAC name is tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID169036804
Molecular FormulaC19H26BrFN2O4S
Molecular Weight477.40 g/mol
Exact Mass476.08
IUPAC Nametert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(Br)c1F
InChIInChI=1S/C19H26BrFN2O4S/c1-18(2,3)27-17(24)23-11-19(8-9-19)16(22-28(4,25)26)14(23)10-12-6-5-7-13(20)15(12)21/h5-7,14,16,22H,8-11H2,1-4H3
InChIKeyPPEAOIRAEHRESO-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036490
tert-butyl (6S,7S)-7-(dimethylsulfamoylamino)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 162749754
N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
N-[5-(2,2-difluoropropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036636
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785
tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 165393528
N-[5-(3-fluorocyclobutanecarbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036428
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate (CID 169036804) is tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(Br)c1F.
What is the InChIKey of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is PPEAOIRAEHRESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN2O4S/c1-18(2,3)27-17(24)23-11-19(8-9-19)16(22-28(4,25)26)14(23)10-12-6-5-7-13(20)15(12)21/h5-7,14,16,22H,8-11H2,1-4H3.
What are the key properties of tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 477.40 g/mol, XLogP of 3.45, 4 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-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 169036804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).