[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate

C12H20F2N2O4 — CID 129260984

IUPAC[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
SMILESCCO[C@H]1CCN(C(=O)COC(=O)[C@@H](C)N)CC1(F)F
InChIInChI=1S/C12H20F2N2O4/c1-3-19-9-4-5-16(7-12(9,13)14)10(17)6-20-11(18)8(2)15/h8-9H,3-7,15H2,1-2H3/t8-,9+/m1/s1
InChIKeyRXVQFXLWLVEINK-BDAKNGLRSA-N
MW294.30 g/mol
LogP0.15
Rot. Bonds5

About [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate

[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate (PubChem CID 129260984) has the molecular formula C12H20F2N2O4 and a molecular weight of 294.30 g/mol. Its IUPAC name is [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate.

Molecular Properties

Compound Name[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
PubChem CID129260984
Molecular FormulaC12H20F2N2O4
Molecular Weight294.30 g/mol
Exact Mass294.14
IUPAC Name[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
SMILESCCO[C@H]1CCN(C(=O)COC(=O)[C@@H](C)N)CC1(F)F
InChIInChI=1S/C12H20F2N2O4/c1-3-19-9-4-5-16(7-12(9,13)14)10(17)6-20-11(18)8(2)15/h8-9H,3-7,15H2,1-2H3/t8-,9+/m1/s1
InChIKeyRXVQFXLWLVEINK-BDAKNGLRSA-N
XLogP0.15
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
The IUPAC name of [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate (CID 129260984) is [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate.
What is the SMILES notation for [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
The canonical SMILES for [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate is CCO[C@H]1CCN(C(=O)COC(=O)[C@@H](C)N)CC1(F)F.
What is the InChIKey of [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
The InChIKey is RXVQFXLWLVEINK-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20F2N2O4/c1-3-19-9-4-5-16(7-12(9,13)14)10(17)6-20-11(18)8(2)15/h8-9H,3-7,15H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
[2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate has a molecular weight of 294.30 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate is sourced from PubChem (CID 129260984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).