2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

C28H38F6N2O6S — CID 159130859

IUPAC2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCCS(=O)(=O)CC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N2O2S.2C2HF3O2/c1-3-20(13-19-9-6-5-7-10-19)22-14-23(22)25-21-15-24(16-21)17-26(18-24)11-8-12-29(27,28)4-2;2*3-2(4,5)1(6)7/h5-7,9-10,13,21-23,25H,3-4,8,11-12,14-18H2,1-2H3;2*(H,6,7)/b20-13+;;/t22-,23+;;/m0../s1
InChIKeyFQFQFLQZCTVVLL-QZHYTLFCSA-N
MW644.68 g/mol
LogP5.01
Rot. Bonds10

About 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159130859) has the molecular formula C28H38F6N2O6S and a molecular weight of 644.68 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID159130859
Molecular FormulaC28H38F6N2O6S
Molecular Weight644.68 g/mol
Exact Mass644.24
IUPAC Name2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCCS(=O)(=O)CC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N2O2S.2C2HF3O2/c1-3-20(13-19-9-6-5-7-10-19)22-14-23(22)25-21-15-24(16-21)17-26(18-24)11-8-12-29(27,28)4-2;2*3-2(4,5)1(6)7/h5-7,9-10,13,21-23,25H,3-4,8,11-12,14-18H2,1-2H3;2*(H,6,7)/b20-13+;;/t22-,23+;;/m0../s1
InChIKeyFQFQFLQZCTVVLL-QZHYTLFCSA-N
XLogP5.01
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 122640975
N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 122640979
2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 139465161
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 139465164
[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol
CID 142338704
[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane
CID 142338743
2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 157290438
2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 158196419
1-methylsulfonyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 158617550
1-methylsulfonyl-3-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 158617551
2-(2-aminoethyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159011848
2-(2-aminoethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159011849

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 159130859) is 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCCS(=O)(=O)CC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FQFQFLQZCTVVLL-QZHYTLFCSA-N. The full InChI is InChI=1S/C24H36N2O2S.2C2HF3O2/c1-3-20(13-19-9-6-5-7-10-19)22-14-23(22)25-21-15-24(16-21)17-26(18-24)11-8-12-29(27,28)4-2;2*3-2(4,5)1(6)7/h5-7,9-10,13,21-23,25H,3-4,8,11-12,14-18H2,1-2H3;2*(H,6,7)/b20-13+;;/t22-,23+;;/m0../s1.
What are the key properties of 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.68 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159130859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).