tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate

C13H19ClN2O4 — CID 129188757

IUPACtert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)[C@@H](CCO)c1ccc(Cl)cn1
InChIInChI=1S/C13H19ClN2O4/c1-13(2,3)20-12(18)16(19)11(6-7-17)10-5-4-9(14)8-15-10/h4-5,8,11,17,19H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyKKRXLCFRJLFEPJ-NSHDSACASA-N
MW302.76 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate

tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate (PubChem CID 129188757) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate
PubChem CID129188757
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Nametert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)[C@@H](CCO)c1ccc(Cl)cn1
InChIInChI=1S/C13H19ClN2O4/c1-13(2,3)20-12(18)16(19)11(6-7-17)10-5-4-9(14)8-15-10/h4-5,8,11,17,19H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyKKRXLCFRJLFEPJ-NSHDSACASA-N
XLogP2.78
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.78
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'}

Analyze tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate (CID 129188757) is tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)[C@@H](CCO)c1ccc(Cl)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate?
The InChIKey is KKRXLCFRJLFEPJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClN2O4/c1-13(2,3)20-12(18)16(19)11(6-7-17)10-5-4-9(14)8-15-10/h4-5,8,11,17,19H,6-7H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate?
tert-butyl N-[(1S)-1-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate has a molecular weight of 302.76 g/mol, XLogP of 2.78, 4 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-(5-chloro-2-pyridinyl)-3-hydroxypropyl]-N-hydroxycarbamate is sourced from PubChem (CID 129188757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).