2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid

C9H13NO6 — CID 20673614

IUPAC2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CC(=O)N(CC(O)O)CC1=O
InChIInChI=1S/C9H13NO6/c11-6-3-10(4-9(15)16)7(12)1-5(6)2-8(13)14/h5,9,15-16H,1-4H2,(H,13,14)
InChIKeyCCDBTLKLJXCGIS-UHFFFAOYSA-N
MW231.20 g/mol
LogP-1.81
Rot. Bonds4

About 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid

2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid (PubChem CID 20673614) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid
PubChem CID20673614
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CC(=O)N(CC(O)O)CC1=O
InChIInChI=1S/C9H13NO6/c11-6-3-10(4-9(15)16)7(12)1-5(6)2-8(13)14/h5,9,15-16H,1-4H2,(H,13,14)
InChIKeyCCDBTLKLJXCGIS-UHFFFAOYSA-N
XLogP-1.81
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid (CID 20673614) is 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid is O=C(O)CC1CC(=O)N(CC(O)O)CC1=O.
What is the InChIKey of 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid?
The InChIKey is CCDBTLKLJXCGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6/c11-6-3-10(4-9(15)16)7(12)1-5(6)2-8(13)14/h5,9,15-16H,1-4H2,(H,13,14).
What are the key properties of 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid?
2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid has a molecular weight of 231.20 g/mol, XLogP of -1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dihydroxyethyl)-2,5-dioxopiperidin-4-yl]acetic acid is sourced from PubChem (CID 20673614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).