tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate

C23H28FN3O4 — CID 135620554

IUPACtert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate
SMILESCC(C)C(C)N(C(=O)OC(C)(C)C)c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H28FN3O4/c1-14(2)15(3)27(22(29)31-23(4,5)6)19-13-17(11-12-25-19)20(26-30)21(28)16-7-9-18(24)10-8-16/h7-15,30H,1-6H3/b26-20+
InChIKeyJGJDUEOCUNOZBW-LHLOQNFPSA-N
MW429.49 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate

tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate (PubChem CID 135620554) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate
PubChem CID135620554
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Nametert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate
SMILESCC(C)C(C)N(C(=O)OC(C)(C)C)c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C23H28FN3O4/c1-14(2)15(3)27(22(29)31-23(4,5)6)19-13-17(11-12-25-19)20(26-30)21(28)16-7-9-18(24)10-8-16/h7-15,30H,1-6H3/b26-20+
InChIKeyJGJDUEOCUNOZBW-LHLOQNFPSA-N
XLogP5.07
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate
CID 135620553
tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate
CID 135620577
(2E)-1-(4-fluorophenyl)-2-(2-fluoro-4-pyridinyl)-2-hydroxyiminoethanone
CID 135442250
2-(4-fluorophenyl)-2-hydroxyimino-1-pyridin-4-ylethanone
CID 72819808
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054
tert-butyl N-butan-2-yl-N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 71256566
tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
CID 70946479
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate
CID 140501047
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 68740222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate (CID 135620554) is tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate is CC(C)C(C)N(C(=O)OC(C)(C)C)c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate?
The InChIKey is JGJDUEOCUNOZBW-LHLOQNFPSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-14(2)15(3)27(22(29)31-23(4,5)6)19-13-17(11-12-25-19)20(26-30)21(28)16-7-9-18(24)10-8-16/h7-15,30H,1-6H3/b26-20+.
What are the key properties of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate?
tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(3-methylbutan-2-yl)carbamate has a molecular weight of 429.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methylbutan-2-yl)carbamate is sourced from PubChem (CID 135620554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).