3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid

C24H29F3N2O3 — CID 138677641

IUPAC3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCC(=O)O)C2
InChIInChI=1S/C24H29F3N2O3/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)29(22(32)24(25,26)27)18-12-23(13-18)14-28(15-23)9-8-21(30)31/h3-7,10,18-20H,2,8-9,11-15H2,1H3,(H,30,31)/b17-10+/t19-,20+/m0/s1
InChIKeyPSWCZYFNFXAPLY-ZVIVXHKUSA-N
MW450.50 g/mol
LogP4.20
Rot. Bonds8

About 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid

3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid (PubChem CID 138677641) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
PubChem CID138677641
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCC(=O)O)C2
InChIInChI=1S/C24H29F3N2O3/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)29(22(32)24(25,26)27)18-12-23(13-18)14-28(15-23)9-8-21(30)31/h3-7,10,18-20H,2,8-9,11-15H2,1H3,(H,30,31)/b17-10+/t19-,20+/m0/s1
InChIKeyPSWCZYFNFXAPLY-ZVIVXHKUSA-N
XLogP4.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid with MolForge

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Related Compounds

3-[3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoic acid
CID 89921154
3-[(3S)-3-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoic acid
CID 89921416
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
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641133
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
CID 122641135
tert-butyl 3-[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate
CID 122641359
tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 122641373
3-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
CID 122641403
tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
CID 122641481
N-[2-(2,2-difluoroethyl)-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 122648952
tert-butyl 3-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonan-7-yl]propanoate
CID 122649169

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid?
The IUPAC name of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid (CID 138677641) is 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(CCC(=O)O)C2.
What is the InChIKey of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid?
The InChIKey is PSWCZYFNFXAPLY-ZVIVXHKUSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)29(22(32)24(25,26)27)18-12-23(13-18)14-28(15-23)9-8-21(30)31/h3-7,10,18-20H,2,8-9,11-15H2,1H3,(H,30,31)/b17-10+/t19-,20+/m0/s1.
What are the key properties of 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid?
3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid has a molecular weight of 450.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid is sourced from PubChem (CID 138677641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).