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

C22H26FN3O4 — CID 135620553

IUPACtert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(C(=O)OC(C)(C)C)c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H26FN3O4/c1-14(2)13-26(21(28)30-22(3,4)5)18-12-16(10-11-24-18)19(25-29)20(27)15-6-8-17(23)9-7-15/h6-12,14,29H,13H2,1-5H3/b25-19+
InChIKeyHXZJKFHYNZRCOA-NCELDCMTSA-N
MW415.47 g/mol
LogP4.68
Rot. Bonds6

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

tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate (PubChem CID 135620553) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate
PubChem CID135620553
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Nametert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(C(=O)OC(C)(C)C)c1cc(/C(=N\O)C(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H26FN3O4/c1-14(2)13-26(21(28)30-22(3,4)5)18-12-16(10-11-24-18)19(25-29)20(27)15-6-8-17(23)9-7-15/h6-12,14,29H,13H2,1-5H3/b25-19+
InChIKeyHXZJKFHYNZRCOA-NCELDCMTSA-N
XLogP4.68
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.68
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-(3-methylbutan-2-yl)carbamate
CID 135620554
tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(oxan-4-yl)carbamate
CID 135620577
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
(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
2-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
CID 118061655
tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
CID 70946479
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methoxyethyl)carbamate
CID 156580264
tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 174916082
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
tert-butyl N-butan-2-yl-N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 71256566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate (CID 135620553) is tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate is CC(C)CN(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-(2-methylpropyl)carbamate?
The InChIKey is HXZJKFHYNZRCOA-NCELDCMTSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-14(2)13-26(21(28)30-22(3,4)5)18-12-16(10-11-24-18)19(25-29)20(27)15-6-8-17(23)9-7-15/h6-12,14,29H,13H2,1-5H3/b25-19+.
What are the key properties of tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[4-[(E)-C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]-N-(2-methylpropyl)carbamate has a molecular weight of 415.47 g/mol, XLogP of 4.68, 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-(2-methylpropyl)carbamate is sourced from PubChem (CID 135620553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).