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

C26H26FN3O4 — CID 136600089

IUPACtert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(Nc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C26H26FN3O4/c1-25(2,3)34-24(32)26(4,19-8-6-5-7-9-19)29-21-16-18(14-15-28-21)22(30-33)23(31)17-10-12-20(27)13-11-17/h5-16,33H,1-4H3,(H,28,29)
InChIKeyAEHGIQRQODNJIW-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.95
Rot. Bonds7

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

tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate (PubChem CID 136600089) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate
PubChem CID136600089
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Nametert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(Nc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C26H26FN3O4/c1-25(2,3)34-24(32)26(4,19-8-6-5-7-9-19)29-21-16-18(14-15-28-21)22(30-33)23(31)17-10-12-20(27)13-11-17/h5-16,33H,1-4H3,(H,28,29)
InChIKeyAEHGIQRQODNJIW-UHFFFAOYSA-N
XLogP4.95
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.95
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]-2-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate (CID 136600089) is tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate is CC(C)(C)OC(=O)C(C)(Nc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate?
The InChIKey is AEHGIQRQODNJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-25(2,3)34-24(32)26(4,19-8-6-5-7-9-19)29-21-16-18(14-15-28-21)22(30-33)23(31)17-10-12-20(27)13-11-17/h5-16,33H,1-4H3,(H,28,29).
What are the key properties of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate?
tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate has a molecular weight of 463.51 g/mol, XLogP of 4.95, 7 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]-2-phenylpropanoate is sourced from PubChem (CID 136600089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).