tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate

C17H22FN3O4 — CID 67951269

IUPACtert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate
SMILESCc1noc([C@@H](N)CC(=O)OC(C)(C)C)c1-c1ccnc(F)c1CO
InChIInChI=1S/C17H22FN3O4/c1-9-14(10-5-6-20-16(18)11(10)8-22)15(25-21-9)12(19)7-13(23)24-17(2,3)4/h5-6,12,22H,7-8,19H2,1-4H3/t12-/m0/s1
InChIKeyJAKIVGRJNOFNPM-LBPRGKRZSA-N
MW351.38 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate

tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate (PubChem CID 67951269) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate
PubChem CID67951269
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nametert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate
SMILESCc1noc([C@@H](N)CC(=O)OC(C)(C)C)c1-c1ccnc(F)c1CO
InChIInChI=1S/C17H22FN3O4/c1-9-14(10-5-6-20-16(18)11(10)8-22)15(25-21-9)12(19)7-13(23)24-17(2,3)4/h5-6,12,22H,7-8,19H2,1-4H3/t12-/m0/s1
InChIKeyJAKIVGRJNOFNPM-LBPRGKRZSA-N
XLogP2.41
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate?
The IUPAC name of tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate (CID 67951269) is tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate is Cc1noc([C@@H](N)CC(=O)OC(C)(C)C)c1-c1ccnc(F)c1CO.
What is the InChIKey of tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate?
The InChIKey is JAKIVGRJNOFNPM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-9-14(10-5-6-20-16(18)11(10)8-22)15(25-21-9)12(19)7-13(23)24-17(2,3)4/h5-6,12,22H,7-8,19H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate?
tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate has a molecular weight of 351.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-[4-[2-fluoro-3-(hydroxymethyl)-4-pyridinyl]-3-methyl-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 67951269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).