tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate

C14H19F2NO4 — CID 155250734

IUPACtert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(CCO)c1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO4/c1-14(2,3)21-13(19)17(20)12(4-5-18)9-6-10(15)8-11(16)7-9/h6-8,12,18,20H,4-5H2,1-3H3
InChIKeyXTPDWEYBPNQQFI-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate

tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate (PubChem CID 155250734) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
PubChem CID155250734
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(CCO)c1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO4/c1-14(2,3)21-13(19)17(20)12(4-5-18)9-6-10(15)8-11(16)7-9/h6-8,12,18,20H,4-5H2,1-3H3
InChIKeyXTPDWEYBPNQQFI-UHFFFAOYSA-N
XLogP3.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[1-(3,5-difluorophenyl)-3-hydroxypropyl]-hydroxycarbamic acid
CID 155250759
tert-butyl N-[1-(4-cyanophenyl)-3-hydroxypropyl]-N-hydroxycarbamate
CID 129188716
tert-butyl N-hydroxy-N-(3-hydroxy-1-imidazo[1,2-a]pyridin-6-ylpropyl)carbamate
CID 162376290
tert-butyl N-hydroxy-N-[3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]carbamate
CID 162376612
tert-butyl N-[(1S)-1-(5-fluoro-6-methyl-3-pyridinyl)-3-methoxypropyl]-N-hydroxycarbamate
CID 154985438
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969
tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634964
tert-butyl (2R)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634963
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
3-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 143747816
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate (CID 155250734) is tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)C(CCO)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The InChIKey is XTPDWEYBPNQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4/c1-14(2,3)21-13(19)17(20)12(4-5-18)9-6-10(15)8-11(16)7-9/h6-8,12,18,20H,4-5H2,1-3H3.
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate?
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate has a molecular weight of 303.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxypropyl]-N-hydroxycarbamate is sourced from PubChem (CID 155250734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).