tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate

C13H18F2N2O3 — CID 90311555

IUPACtert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1ccc(OC(F)F)nc1
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)20-11(18)6-9(16)8-4-5-10(17-7-8)19-12(14)15/h4-5,7,9,12H,6,16H2,1-3H3/t9-/m0/s1
InChIKeyGGWCMYOHQVIMDG-VIFPVBQESA-N
MW288.29 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate

tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate (PubChem CID 90311555) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate
PubChem CID90311555
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Nametert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](N)c1ccc(OC(F)F)nc1
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)20-11(18)6-9(16)8-4-5-10(17-7-8)19-12(14)15/h4-5,7,9,12H,6,16H2,1-3H3/t9-/m0/s1
InChIKeyGGWCMYOHQVIMDG-VIFPVBQESA-N
XLogP2.41
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate?
The IUPAC name of tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate (CID 90311555) is tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate is CC(C)(C)OC(=O)C[C@H](N)c1ccc(OC(F)F)nc1.
What is the InChIKey of tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate?
The InChIKey is GGWCMYOHQVIMDG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-13(2,3)20-11(18)6-9(16)8-4-5-10(17-7-8)19-12(14)15/h4-5,7,9,12H,6,16H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate?
tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate has a molecular weight of 288.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-[6-(difluoromethoxy)-3-pyridinyl]propanoate is sourced from PubChem (CID 90311555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).