tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

C18H25F3N2O4 — CID 118074119

IUPACtert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCOCCNC(=O)C[C@@H](c1ccccc1C(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H25F3N2O4/c1-17(2,3)23(16(25)26)14(11-15(24)22-9-10-27-4)12-7-5-6-8-13(12)18(19,20)21/h5-8,14H,9-11H2,1-4H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyIXCIARFPKFWGDU-AWEZNQCLSA-N
MW390.40 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 118074119) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID118074119
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Nametert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESCOCCNC(=O)C[C@@H](c1ccccc1C(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H25F3N2O4/c1-17(2,3)23(16(25)26)14(11-15(24)22-9-10-27-4)12-7-5-6-8-13(12)18(19,20)21/h5-8,14H,9-11H2,1-4H3,(H,22,24)(H,25,26)/t14-/m0/s1
InChIKeyIXCIARFPKFWGDU-AWEZNQCLSA-N
XLogP3.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 118074119) is tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is COCCNC(=O)C[C@@H](c1ccccc1C(F)(F)F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is IXCIARFPKFWGDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-17(2,3)23(16(25)26)14(11-15(24)22-9-10-27-4)12-7-5-6-8-13(12)18(19,20)21/h5-8,14H,9-11H2,1-4H3,(H,22,24)(H,25,26)/t14-/m0/s1.
What are the key properties of tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 390.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-3-(2-methoxyethylamino)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 118074119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).