2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid

C13H17FN4O3 — CID 156634126

IUPAC2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCN(c2cnc(C=O)cn2)C[C@@H]1F
InChIInChI=1S/C13H17FN4O3/c1-17(7-13(20)21)11-2-3-18(6-10(11)14)12-5-15-9(8-19)4-16-12/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,20,21)/t10-,11+/m0/s1
InChIKeyJRDSOZXSWAQGSD-WDEREUQCSA-N
MW296.30 g/mol
LogP0.22
Rot. Bonds5

About 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid

2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid (PubChem CID 156634126) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid
PubChem CID156634126
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CCN(c2cnc(C=O)cn2)C[C@@H]1F
InChIInChI=1S/C13H17FN4O3/c1-17(7-13(20)21)11-2-3-18(6-10(11)14)12-5-15-9(8-19)4-16-12/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,20,21)/t10-,11+/m0/s1
InChIKeyJRDSOZXSWAQGSD-WDEREUQCSA-N
XLogP0.22
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid (CID 156634126) is 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@@H]1CCN(c2cnc(C=O)cn2)C[C@@H]1F.
What is the InChIKey of 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is JRDSOZXSWAQGSD-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-17(7-13(20)21)11-2-3-18(6-10(11)14)12-5-15-9(8-19)4-16-12/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,20,21)/t10-,11+/m0/s1.
What are the key properties of 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid?
2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 296.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3-fluoro-1-(5-formylpyrazin-2-yl)piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 156634126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).