tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate

C11H14F3NO3 — CID 132992553

IUPACtert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
SMILESC#CC[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H14F3NO3/c1-5-6-7(8(16)18-10(2,3)4)15-9(17)11(12,13)14/h1,7H,6H2,2-4H3,(H,15,17)/t7-/m1/s1
InChIKeyJFMMECDRWPMDHQ-SSDOTTSWSA-N
MW265.23 g/mol
LogP1.40
Rot. Bonds3

About tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate

tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate (PubChem CID 132992553) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
PubChem CID132992553
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nametert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
SMILESC#CC[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H14F3NO3/c1-5-6-7(8(16)18-10(2,3)4)15-9(17)11(12,13)14/h1,7H,6H2,2-4H3,(H,15,17)/t7-/m1/s1
InChIKeyJFMMECDRWPMDHQ-SSDOTTSWSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate?
The IUPAC name of tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate (CID 132992553) is tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate?
The canonical SMILES for tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate is C#CC[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate?
The InChIKey is JFMMECDRWPMDHQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-5-6-7(8(16)18-10(2,3)4)15-9(17)11(12,13)14/h1,7H,6H2,2-4H3,(H,15,17)/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate?
tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate has a molecular weight of 265.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate is sourced from PubChem (CID 132992553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).