[2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate

C13H22F2N2O4 — CID 129260875

IUPAC[2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
SMILESCC(C)O[C@H]1CCN(C(=O)COC(=O)[C@@H](C)N)CC1(F)F
InChIInChI=1S/C13H22F2N2O4/c1-8(2)21-10-4-5-17(7-13(10,14)15)11(18)6-20-12(19)9(3)16/h8-10H,4-7,16H2,1-3H3/t9-,10+/m1/s1
InChIKeyOWHOFVVZJGXWSO-ZJUUUORDSA-N
MW308.32 g/mol
LogP0.54
Rot. Bonds5

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

[2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate (PubChem CID 129260875) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.32 g/mol. Its IUPAC name is [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate.

Molecular Properties

Compound Name[2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
PubChem CID129260875
Molecular FormulaC13H22F2N2O4
Molecular Weight308.32 g/mol
Exact Mass308.15
IUPAC Name[2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
SMILESCC(C)O[C@H]1CCN(C(=O)COC(=O)[C@@H](C)N)CC1(F)F
InChIInChI=1S/C13H22F2N2O4/c1-8(2)21-10-4-5-17(7-13(10,14)15)11(18)6-20-12(19)9(3)16/h8-10H,4-7,16H2,1-3H3/t9-,10+/m1/s1
InChIKeyOWHOFVVZJGXWSO-ZJUUUORDSA-N
XLogP0.54
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate 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 [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
The IUPAC name of [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate (CID 129260875) is [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate.
What is the SMILES notation for [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
The canonical SMILES for [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate is CC(C)O[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-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
The InChIKey is OWHOFVVZJGXWSO-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-8(2)21-10-4-5-17(7-13(10,14)15)11(18)6-20-12(19)9(3)16/h8-10H,4-7,16H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of [2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate?
[2-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate has a molecular weight of 308.32 g/mol, XLogP of 0.54, 5 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-propan-2-yloxypiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate is sourced from PubChem (CID 129260875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).