ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate

C16H23FN2O3 — CID 140510530

IUPACethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(NCc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C16H23FN2O3/c1-5-22-15(21)10-14(20)19(16(2,3)4)18-11-12-6-8-13(17)9-7-12/h6-9,18H,5,10-11H2,1-4H3
InChIKeyQCKRAZULHJXEHX-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.41
Rot. Bonds6

About ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate

ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate (PubChem CID 140510530) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate
PubChem CID140510530
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nameethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(NCc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C16H23FN2O3/c1-5-22-15(21)10-14(20)19(16(2,3)4)18-11-12-6-8-13(17)9-7-12/h6-9,18H,5,10-11H2,1-4H3
InChIKeyQCKRAZULHJXEHX-UHFFFAOYSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate (CID 140510530) is ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate is CCOC(=O)CC(=O)N(NCc1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate?
The InChIKey is QCKRAZULHJXEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-5-22-15(21)10-14(20)19(16(2,3)4)18-11-12-6-8-13(17)9-7-12/h6-9,18H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate?
ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate has a molecular weight of 310.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl-[(4-fluorophenyl)methylamino]amino]-3-oxopropanoate is sourced from PubChem (CID 140510530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).