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

C21H24FN3O4 — CID 136600088

IUPACtert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Nc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H24FN3O4/c1-20(2,3)29-19(27)21(4,5)24-16-12-14(10-11-23-16)17(25-28)18(26)13-6-8-15(22)9-7-13/h6-12,28H,1-5H3,(H,23,24)
InChIKeyUVVRRJXYAANWKB-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.81
Rot. Bonds6

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

tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate (PubChem CID 136600088) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate
PubChem CID136600088
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Nc1cc(C(=NO)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H24FN3O4/c1-20(2,3)29-19(27)21(4,5)24-16-12-14(10-11-23-16)17(25-28)18(26)13-6-8-15(22)9-7-13/h6-12,28H,1-5H3,(H,23,24)
InChIKeyUVVRRJXYAANWKB-UHFFFAOYSA-N
XLogP3.81
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.81
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'}

Analyze tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate (CID 136600088) is tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Nc1cc(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]-2-methylpropanoate?
The InChIKey is UVVRRJXYAANWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-20(2,3)29-19(27)21(4,5)24-16-12-14(10-11-23-16)17(25-28)18(26)13-6-8-15(22)9-7-13/h6-12,28H,1-5H3,(H,23,24).
What are the key properties of tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate?
tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate has a molecular weight of 401.44 g/mol, XLogP of 3.81, 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]-2-methylpropanoate is sourced from PubChem (CID 136600088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).