tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate

C20H24FN3O5 — CID 44540288

IUPACtert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1c(CN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cnc(C(=O)NO)c1O
InChIInChI=1S/C20H24FN3O5/c1-12-14(9-22-16(17(12)25)18(26)23-28)11-24(19(27)29-20(2,3)4)10-13-5-7-15(21)8-6-13/h5-9,25,28H,10-11H2,1-4H3,(H,23,26)
InChIKeyLKRWOEFFDOHCBS-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate

tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate (PubChem CID 44540288) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate
PubChem CID44540288
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1c(CN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cnc(C(=O)NO)c1O
InChIInChI=1S/C20H24FN3O5/c1-12-14(9-22-16(17(12)25)18(26)23-28)11-24(19(27)29-20(2,3)4)10-13-5-7-15(21)8-6-13/h5-9,25,28H,10-11H2,1-4H3,(H,23,26)
InChIKeyLKRWOEFFDOHCBS-UHFFFAOYSA-N
XLogP3.29
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
ethyl 5-[(4-fluorophenyl)methyl]-3-[1-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyridine-2-carboxylate
CID 143931754
tert-butyl N-[(4-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513813
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-benzyl-N-[(8-hydroxy-3,4-dimethylquinolin-2-yl)methyl]carbamate
CID 135053090
tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
CID 68705994
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
5-[(2,4-difluorophenyl)methoxymethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide
CID 44539902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate (CID 44540288) is tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate is Cc1c(CN(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cnc(C(=O)NO)c1O.
What is the InChIKey of tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate?
The InChIKey is LKRWOEFFDOHCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-12-14(9-22-16(17(12)25)18(26)23-28)11-24(19(27)29-20(2,3)4)10-13-5-7-15(21)8-6-13/h5-9,25,28H,10-11H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate?
tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate has a molecular weight of 405.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluorophenyl)methyl]-N-[[5-hydroxy-6-(hydroxycarbamoyl)-4-methyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 44540288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).