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

C20H29BrFN3O4S — CID 162749640

IUPACtert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C20H29BrFN3O4S/c1-19(2,3)29-18(26)25-12-20(9-10-20)17(23-30(27,28)24(4)5)15(25)11-13-7-6-8-14(21)16(13)22/h6-8,15,17,23H,9-12H2,1-5H3/t15-,17+/m0/s1
InChIKeyPIIRSOQSZCUTQJ-DOTOQJQBSA-N
MW506.44 g/mol
LogP3.29
Rot. Bonds5

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

tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 162749640) has the molecular formula C20H29BrFN3O4S and a molecular weight of 506.44 g/mol. Its IUPAC name is tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID162749640
Molecular FormulaC20H29BrFN3O4S
Molecular Weight506.44 g/mol
Exact Mass505.10
IUPAC Nametert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)CC12CC2
InChIInChI=1S/C20H29BrFN3O4S/c1-19(2,3)29-18(26)25-12-20(9-10-20)17(23-30(27,28)24(4)5)15(25)11-13-7-6-8-14(21)16(13)22/h6-8,15,17,23H,9-12H2,1-5H3/t15-,17+/m0/s1
InChIKeyPIIRSOQSZCUTQJ-DOTOQJQBSA-N
XLogP3.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate (CID 162749640) is tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate is CN(C)S(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)CC12CC2.
What is the InChIKey of tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is PIIRSOQSZCUTQJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H29BrFN3O4S/c1-19(2,3)29-18(26)25-12-20(9-10-20)17(23-30(27,28)24(4)5)15(25)11-13-7-6-8-14(21)16(13)22/h6-8,15,17,23H,9-12H2,1-5H3/t15-,17+/m0/s1.
What are the key properties of tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 506.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7S)-6-[(3-bromo-2-fluorophenyl)methyl]-7-(dimethylsulfamoylamino)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 162749640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).