tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate

C21H26FN3O6 — CID 134155521

IUPACtert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C21H26FN3O6/c1-21(2,3)31-20(30)24-15(10-12-4-7-14(22)8-5-12)19(29)25-23-11-13-6-9-16(26)18(28)17(13)27/h4-9,15,23,26-28H,10-11H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyHNMQUFLWIXDGTB-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.20
Rot. Bonds7

About tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate

tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate (PubChem CID 134155521) has the molecular formula C21H26FN3O6 and a molecular weight of 435.45 g/mol. Its IUPAC name is tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
PubChem CID134155521
Molecular FormulaC21H26FN3O6
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Nametert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C21H26FN3O6/c1-21(2,3)31-20(30)24-15(10-12-4-7-14(22)8-5-12)19(29)25-23-11-13-6-9-16(26)18(28)17(13)27/h4-9,15,23,26-28H,10-11H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyHNMQUFLWIXDGTB-UHFFFAOYSA-N
XLogP2.20
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate (CID 134155521) is tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)NNCc1ccc(O)c(O)c1O.
What is the InChIKey of tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
The InChIKey is HNMQUFLWIXDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6/c1-21(2,3)31-20(30)24-15(10-12-4-7-14(22)8-5-12)19(29)25-23-11-13-6-9-16(26)18(28)17(13)27/h4-9,15,23,26-28H,10-11H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate has a molecular weight of 435.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 134155521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).