tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate

C19H20FN3O4 — CID 136600090

IUPACtert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C19H20FN3O4/c1-19(2,3)27-16(24)11-22-15-10-13(8-9-21-15)17(23-26)18(25)12-4-6-14(20)7-5-12/h4-10,26H,11H2,1-3H3,(H,21,22)
InChIKeyCXDXENFOVZNEJN-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate

tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate (PubChem CID 136600090) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate
PubChem CID136600090
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Nametert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C19H20FN3O4/c1-19(2,3)27-16(24)11-22-15-10-13(8-9-21-15)17(23-26)18(25)12-4-6-14(20)7-5-12/h4-10,26H,11H2,1-3H3,(H,21,22)
InChIKeyCXDXENFOVZNEJN-UHFFFAOYSA-N
XLogP3.04
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate (CID 136600090) is tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CNc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate?
The InChIKey is CXDXENFOVZNEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-19(2,3)27-16(24)11-22-15-10-13(8-9-21-15)17(23-26)18(25)12-4-6-14(20)7-5-12/h4-10,26H,11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate has a molecular weight of 373.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 136600090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).