tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate

C14H20F2N2O4 — CID 129188683

IUPACtert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)[C@@H](CCO)c1ccc(C(F)F)nc1
InChIInChI=1S/C14H20F2N2O4/c1-14(2,3)22-13(20)18(21)11(6-7-19)9-4-5-10(12(15)16)17-8-9/h4-5,8,11-12,19,21H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyLXTYUFCIPXQPLU-NSHDSACASA-N
MW318.32 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate

tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate (PubChem CID 129188683) has the molecular formula C14H20F2N2O4 and a molecular weight of 318.32 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate
PubChem CID129188683
Molecular FormulaC14H20F2N2O4
Molecular Weight318.32 g/mol
Exact Mass318.14
IUPAC Nametert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)[C@@H](CCO)c1ccc(C(F)F)nc1
InChIInChI=1S/C14H20F2N2O4/c1-14(2,3)22-13(20)18(21)11(6-7-19)9-4-5-10(12(15)16)17-8-9/h4-5,8,11-12,19,21H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyLXTYUFCIPXQPLU-NSHDSACASA-N
XLogP3.07
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate (CID 129188683) is tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)[C@@H](CCO)c1ccc(C(F)F)nc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate?
The InChIKey is LXTYUFCIPXQPLU-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F2N2O4/c1-14(2,3)22-13(20)18(21)11(6-7-19)9-4-5-10(12(15)16)17-8-9/h4-5,8,11-12,19,21H,6-7H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate?
tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate has a molecular weight of 318.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[6-(difluoromethyl)-3-pyridinyl]-3-hydroxypropyl]-N-hydroxycarbamate is sourced from PubChem (CID 129188683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).