tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate

C23H26FN3O5 — CID 135620577

IUPACtert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1)C1CCOCC1
InChIInChI=1S/C23H26FN3O5/c1-23(2,3)32-22(29)27(18-9-12-31-13-10-18)19-14-16(8-11-25-19)20(26-30)21(28)15-4-6-17(24)7-5-15/h4-8,11,14,18,30H,9-10,12-13H2,1-3H3/b26-20+
InChIKeyKLYVKDBIEHLGEP-LHLOQNFPSA-N
MW443.48 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate

tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate (PubChem CID 135620577) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate
PubChem CID135620577
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Nametert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1)C1CCOCC1
InChIInChI=1S/C23H26FN3O5/c1-23(2,3)32-22(29)27(18-9-12-31-13-10-18)19-14-16(8-11-25-19)20(26-30)21(28)15-4-6-17(24)7-5-15/h4-8,11,14,18,30H,9-10,12-13H2,1-3H3/b26-20+
InChIKeyKLYVKDBIEHLGEP-LHLOQNFPSA-N
XLogP4.20
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate (CID 135620577) is tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1)C1CCOCC1.
What is the InChIKey of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate?
The InChIKey is KLYVKDBIEHLGEP-LHLOQNFPSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-23(2,3)32-22(29)27(18-9-12-31-13-10-18)19-14-16(8-11-25-19)20(26-30)21(28)15-4-6-17(24)7-5-15/h4-8,11,14,18,30H,9-10,12-13H2,1-3H3/b26-20+.
What are the key properties of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate has a molecular weight of 443.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 135620577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).