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)

C25H33F6N3O4 — CID 159011849

IUPAC2-(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)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCN)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)9-8-22;2*3-2(4,5)1(6)7/h3-7,10,18-20,23H,2,8-9,11-15,22H2,1H3;2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1
InChIKeyFDYPNAMJGUMNDB-QMQDQXFOSA-N
MW553.54 g/mol
LogP4.15
Rot. Bonds7

About 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)

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) (PubChem CID 159011849) has the molecular formula C25H33F6N3O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(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)
PubChem CID159011849
Molecular FormulaC25H33F6N3O4
Molecular Weight553.54 g/mol
Exact Mass553.24
IUPAC Name2-(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)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCN)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)9-8-22;2*3-2(4,5)1(6)7/h3-7,10,18-20,23H,2,8-9,11-15,22H2,1H3;2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1
InChIKeyFDYPNAMJGUMNDB-QMQDQXFOSA-N
XLogP4.15
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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) with MolForge

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Related Compounds

N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-propyl-2-azaspiro[3.3]heptan-6-amine
CID 147959106
5-hydroxy-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 160766224
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 159293319
2-(2,2-dimethyl-3-methylsulfonylpropyl)-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 159799488
2-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol
CID 155160251
N-[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]methanesulfonamide
CID 139481820
2-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 122649863
N,N-dimethyl-2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 139481845
N-(2-hydroxyethyl)-2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 139481915
1-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]propan-2-one
CID 157268330
2-[2-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide;dihydrochloride
CID 159995617
4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride
CID 138677663

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCN)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is FDYPNAMJGUMNDB-QMQDQXFOSA-N. The full InChI is InChI=1S/C21H31N3.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)23-18-12-21(13-18)14-24(15-21)9-8-22;2*3-2(4,5)1(6)7/h3-7,10,18-20,23H,2,8-9,11-15,22H2,1H3;2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1.
What are the key properties of 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)?
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) has a molecular weight of 553.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159011849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).