[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate

C11H18F2N2O4 — CID 129260872

IUPAC[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate
SMILESCO[C@H]1CCN(C(=O)COC(=O)[C@H](C)N)CC1(F)F
InChIInChI=1S/C11H18F2N2O4/c1-7(14)10(17)19-5-9(16)15-4-3-8(18-2)11(12,13)6-15/h7-8H,3-6,14H2,1-2H3/t7-,8-/m0/s1
InChIKeyBGKGXQGZFSXCJQ-YUMQZZPRSA-N
MW280.27 g/mol
LogP-0.24
Rot. Bonds4

About [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate

[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate (PubChem CID 129260872) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate
PubChem CID129260872
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate
SMILESCO[C@H]1CCN(C(=O)COC(=O)[C@H](C)N)CC1(F)F
InChIInChI=1S/C11H18F2N2O4/c1-7(14)10(17)19-5-9(16)15-4-3-8(18-2)11(12,13)6-15/h7-8H,3-6,14H2,1-2H3/t7-,8-/m0/s1
InChIKeyBGKGXQGZFSXCJQ-YUMQZZPRSA-N
XLogP-0.24
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate?
The IUPAC name of [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate (CID 129260872) is [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate?
The canonical SMILES for [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate is CO[C@H]1CCN(C(=O)COC(=O)[C@H](C)N)CC1(F)F.
What is the InChIKey of [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate?
The InChIKey is BGKGXQGZFSXCJQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c1-7(14)10(17)19-5-9(16)15-4-3-8(18-2)11(12,13)6-15/h7-8H,3-6,14H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate?
[2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate has a molecular weight of 280.27 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 129260872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).