2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid

C29H50F5N3O3 — CID 142338741

IUPAC2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid
SMILESCC.CC(C)(F)F.CC/C=C\c1ccccc1.CO.NCCN1CC2(CC(NC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3.C10H12.C3H6F2.C2HF3O2.C2H6.CH4O/c12-3-4-14-7-11(8-14)5-10(6-11)13-9-1-2-9;1-2-3-7-10-8-5-4-6-9-10;1-3(2,4)5;3-2(4,5)1(6)7;2*1-2/h9-10,13H,1-8,12H2;3-9H,2H2,1H3;1-2H3;(H,6,7);1-2H3;2H,1H3/b;7-3-;;;;
InChIKeyLVMPMSDYLNHWJI-MBGOFJJKSA-N
MW583.73 g/mol
LogP6.20
Rot. Bonds6

About 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid

2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid (PubChem CID 142338741) has the molecular formula C29H50F5N3O3 and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid
PubChem CID142338741
Molecular FormulaC29H50F5N3O3
Molecular Weight583.73 g/mol
Exact Mass583.38
IUPAC Name2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid
SMILESCC.CC(C)(F)F.CC/C=C\c1ccccc1.CO.NCCN1CC2(CC(NC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3.C10H12.C3H6F2.C2HF3O2.C2H6.CH4O/c12-3-4-14-7-11(8-14)5-10(6-11)13-9-1-2-9;1-2-3-7-10-8-5-4-6-9-10;1-3(2,4)5;3-2(4,5)1(6)7;2*1-2/h9-10,13H,1-8,12H2;3-9H,2H2,1H3;1-2H3;(H,6,7);1-2H3;2H,1H3/b;7-3-;;;;
InChIKeyLVMPMSDYLNHWJI-MBGOFJJKSA-N
XLogP6.20
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;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
2,2,2-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-[2-(ethylamino)-2-oxoethyl]-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 139465141
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
N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 139465153
N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 139465155
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;bis(2,2,2-trifluoroacetic acid)
CID 139465157
[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 139465158
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid (CID 142338741) is 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid is CC.CC(C)(F)F.CC/C=C\c1ccccc1.CO.NCCN1CC2(CC(NC3CC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid?
The InChIKey is LVMPMSDYLNHWJI-MBGOFJJKSA-N. The full InChI is InChI=1S/C11H21N3.C10H12.C3H6F2.C2HF3O2.C2H6.CH4O/c12-3-4-14-7-11(8-14)5-10(6-11)13-9-1-2-9;1-2-3-7-10-8-5-4-6-9-10;1-3(2,4)5;3-2(4,5)1(6)7;2*1-2/h9-10,13H,1-8,12H2;3-9H,2H2,1H3;1-2H3;(H,6,7);1-2H3;2H,1H3/b;7-3-;;;;.
What are the key properties of 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid?
2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid has a molecular weight of 583.73 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142338741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).