2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C25H32F6N2O5 — CID 139465159

IUPAC2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24;2*3-2(4,5)1(6)7/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3;2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1
InChIKeyDPNXGOBTBLXUGN-QMQDQXFOSA-N
MW554.53 g/mol
LogP4.18
Rot. Bonds7

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

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139465159) has the molecular formula C25H32F6N2O5 and a molecular weight of 554.53 g/mol. Its IUPAC name is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID139465159
Molecular FormulaC25H32F6N2O5
Molecular Weight554.53 g/mol
Exact Mass554.22
IUPAC Name2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24;2*3-2(4,5)1(6)7/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3;2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1
InChIKeyDPNXGOBTBLXUGN-QMQDQXFOSA-N
XLogP4.18
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclopropyl)amino)-2-azaspiro[3.3]heptan-2-yl)ethanol
CID 134468925
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol
CID 134469120
N-(2-hydroxyethyl)-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 154732824
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-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 122641076
2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 138677639
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 138677697
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 138677703
N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 139465142
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid
CID 139465148
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]acetic acid
CID 139465149

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 139465159) is 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DPNXGOBTBLXUGN-QMQDQXFOSA-N. The full InChI is InChI=1S/C21H30N2O.2C2HF3O2/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24;2*3-2(4,5)1(6)7/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3;2*(H,6,7)/b17-10+;;/t19-,20+;;/m0../s1.
What are the key properties of 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139465159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).