diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate

C25H40F3NO4Si — CID 139768114

IUPACdiethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(N)(CCc1ccc(CCCCC[Si](C)(C)CCC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C25H40F3NO4Si/c1-5-32-22(30)24(29,23(31)33-6-2)16-15-21-13-11-20(12-14-21)10-8-7-9-18-34(3,4)19-17-25(26,27)28/h11-14H,5-10,15-19,29H2,1-4H3
InChIKeyXKJDLXWQNOJGCV-UHFFFAOYSA-N
MW503.68 g/mol
LogP5.82
Rot. Bonds15

About diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate

diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate (PubChem CID 139768114) has the molecular formula C25H40F3NO4Si and a molecular weight of 503.68 g/mol. Its IUPAC name is diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate
PubChem CID139768114
Molecular FormulaC25H40F3NO4Si
Molecular Weight503.68 g/mol
Exact Mass503.27
IUPAC Namediethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(N)(CCc1ccc(CCCCC[Si](C)(C)CCC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C25H40F3NO4Si/c1-5-32-22(30)24(29,23(31)33-6-2)16-15-21-13-11-20(12-14-21)10-8-7-9-18-34(3,4)19-17-25(26,27)28/h11-14H,5-10,15-19,29H2,1-4H3
InChIKeyXKJDLXWQNOJGCV-UHFFFAOYSA-N
XLogP5.82
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 3120443
Diethyl 2-amino-2-benzylmalonate
CID 19990806
ethyl (E)-2-amino-3-hydroxy-2-methyl-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate
CID 59708088
2,2,2-trifluoroacetic acid;2-trimethylsilylethyl (2S)-2-amino-3-phenylpropanoate
CID 68492099
2-Amino-3-butoxy-2-[(3,5-difluorophenyl)methyl]-3-oxopropanoic acid
CID 69376922
(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 69587745
Diethyl 2-acetamido-2-[2-[4-(8-fluorooctyl)phenyl]ethyl]propanedioate
CID 71272052
Ethyl 2-amino-3-hydroxy-2-methyl-9-[4-(2,2,2-trifluoroethyl)phenyl]non-6-enoate
CID 72364163
2-Amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 77689174
tert-butyl (2S)-2-amino-2-formyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 87505077
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 91003614
Ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate
CID 123212862

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate (CID 139768114) is diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate is CCOC(=O)C(N)(CCc1ccc(CCCCC[Si](C)(C)CCC(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate?
The InChIKey is XKJDLXWQNOJGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F3NO4Si/c1-5-32-22(30)24(29,23(31)33-6-2)16-15-21-13-11-20(12-14-21)10-8-7-9-18-34(3,4)19-17-25(26,27)28/h11-14H,5-10,15-19,29H2,1-4H3.
What are the key properties of diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate?
diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate has a molecular weight of 503.68 g/mol, XLogP of 5.82, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-[2-[4-[5-[dimethyl(3,3,3-trifluoropropyl)silyl]pentyl]phenyl]ethyl]propanedioate is sourced from PubChem (CID 139768114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).