ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

C15H19F3N2O4 — CID 2802321

IUPACethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(NCc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-3-23-12(21)14(15(16,17)18,20-13(22)24-4-2)19-10-11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyMJDDITPDWJAJTB-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.34
Rot. Bonds7

About ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (PubChem CID 2802321) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
PubChem CID2802321
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Nameethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)NC(NCc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-3-23-12(21)14(15(16,17)18,20-13(22)24-4-2)19-10-11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,20,22)
InChIKeyMJDDITPDWJAJTB-UHFFFAOYSA-N
XLogP2.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (CID 2802321) is ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is CCOC(=O)NC(NCc1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The InChIKey is MJDDITPDWJAJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-3-23-12(21)14(15(16,17)18,20-13(22)24-4-2)19-10-11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate has a molecular weight of 348.32 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 2802321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).