2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane

C12H22N2O4 — CID 170716042

IUPAC2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane
SMILESCC.CC(=O)N(CC(=O)O)C1CCN(C=O)CC1
InChIInChI=1S/C10H16N2O4.C2H6/c1-8(14)12(6-10(15)16)9-2-4-11(7-13)5-3-9;1-2/h7,9H,2-6H2,1H3,(H,15,16);1-2H3
InChIKeyCFNBZKRHCXVSHY-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.57
Rot. Bonds4

About 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane

2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane (PubChem CID 170716042) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane.

Molecular Properties

Compound Name2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane
PubChem CID170716042
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane
SMILESCC.CC(=O)N(CC(=O)O)C1CCN(C=O)CC1
InChIInChI=1S/C10H16N2O4.C2H6/c1-8(14)12(6-10(15)16)9-2-4-11(7-13)5-3-9;1-2/h7,9H,2-6H2,1H3,(H,15,16);1-2H3
InChIKeyCFNBZKRHCXVSHY-UHFFFAOYSA-N
XLogP0.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane?
The IUPAC name of 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane (CID 170716042) is 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane.
What is the SMILES notation for 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane?
The canonical SMILES for 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane is CC.CC(=O)N(CC(=O)O)C1CCN(C=O)CC1.
What is the InChIKey of 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane?
The InChIKey is CFNBZKRHCXVSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4.C2H6/c1-8(14)12(6-10(15)16)9-2-4-11(7-13)5-3-9;1-2/h7,9H,2-6H2,1H3,(H,15,16);1-2H3.
What are the key properties of 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane?
2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane has a molecular weight of 258.32 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(1-formylpiperidin-4-yl)amino]acetic acid;ethane is sourced from PubChem (CID 170716042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).