tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate

C20H36F3NO3 — CID 132600125

IUPACtert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
SMILESCC(C)CCC[C@@](C)(CCCNC(=O)C(F)(F)F)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H36F3NO3/c1-15(2)9-7-11-19(6,13-10-16(25)27-18(3,4)5)12-8-14-24-17(26)20(21,22)23/h15H,7-14H2,1-6H3,(H,24,26)/t19-/m0/s1
InChIKeyDYQNWNIRYCKWEN-IBGZPJMESA-N
MW395.51 g/mol
LogP5.40
Rot. Bonds11

About tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate

tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate (PubChem CID 132600125) has the molecular formula C20H36F3NO3 and a molecular weight of 395.51 g/mol. Its IUPAC name is tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
PubChem CID132600125
Molecular FormulaC20H36F3NO3
Molecular Weight395.51 g/mol
Exact Mass395.26
IUPAC Nametert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
SMILESCC(C)CCC[C@@](C)(CCCNC(=O)C(F)(F)F)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H36F3NO3/c1-15(2)9-7-11-19(6,13-10-16(25)27-18(3,4)5)12-8-14-24-17(26)20(21,22)23/h15H,7-14H2,1-6H3,(H,24,26)/t19-/m0/s1
InChIKeyDYQNWNIRYCKWEN-IBGZPJMESA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 132600122
CID 132600122
CID 134849546
CID 134849546
CID 134861886
CID 134861886
CID 162407666
CID 162407666
CID 162408954
CID 162408954
CID 162408955
CID 162408955
CID 162409356
CID 162409356
CID 58398161
CID 58398161
CID 89309315
CID 89309315
CID 140929146
CID 140929146
CID 144632387
CID 144632387
CID 159267764
CID 159267764

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
The IUPAC name of tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate (CID 132600125) is tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate.
What is the SMILES notation for tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
The canonical SMILES for tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate is CC(C)CCC[C@@](C)(CCCNC(=O)C(F)(F)F)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
The InChIKey is DYQNWNIRYCKWEN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H36F3NO3/c1-15(2)9-7-11-19(6,13-10-16(25)27-18(3,4)5)12-8-14-24-17(26)20(21,22)23/h15H,7-14H2,1-6H3,(H,24,26)/t19-/m0/s1.
What are the key properties of tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate?
tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate has a molecular weight of 395.51 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4,8-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate is sourced from PubChem (CID 132600125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).