(2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid

C10H16F2N2O3 — CID 166796004

IUPAC(2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid
SMILESC=C(OC[C@H](N)C(=O)O)[C@@H]1CC(F)(F)CCN1
InChIInChI=1S/C10H16F2N2O3/c1-6(17-5-7(13)9(15)16)8-4-10(11,12)2-3-14-8/h7-8,14H,1-5,13H2,(H,15,16)/t7-,8-/m0/s1
InChIKeySBWDIAXKRRJOIJ-YUMQZZPRSA-N
MW250.24 g/mol
LogP0.32
Rot. Bonds5

About (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid

(2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid (PubChem CID 166796004) has the molecular formula C10H16F2N2O3 and a molecular weight of 250.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid
PubChem CID166796004
Molecular FormulaC10H16F2N2O3
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name(2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid
SMILESC=C(OC[C@H](N)C(=O)O)[C@@H]1CC(F)(F)CCN1
InChIInChI=1S/C10H16F2N2O3/c1-6(17-5-7(13)9(15)16)8-4-10(11,12)2-3-14-8/h7-8,14H,1-5,13H2,(H,15,16)/t7-,8-/m0/s1
InChIKeySBWDIAXKRRJOIJ-YUMQZZPRSA-N
XLogP0.32
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid (CID 166796004) is (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid is C=C(OC[C@H](N)C(=O)O)[C@@H]1CC(F)(F)CCN1.
What is the InChIKey of (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid?
The InChIKey is SBWDIAXKRRJOIJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16F2N2O3/c1-6(17-5-7(13)9(15)16)8-4-10(11,12)2-3-14-8/h7-8,14H,1-5,13H2,(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid?
(2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid has a molecular weight of 250.24 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(2S)-4,4-difluoropiperidin-2-yl]ethenoxy]propanoic acid is sourced from PubChem (CID 166796004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).