4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid

C8H13ClN2O4 — CID 66995259

IUPAC4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(O)CCl)C(=O)C1
InChIInChI=1S/C8H13ClN2O4/c9-3-6(12)4-10-1-2-11(8(14)15)5-7(10)13/h6,12H,1-5H2,(H,14,15)
InChIKeySTCWUQPWPGEVPK-UHFFFAOYSA-N
MW236.65 g/mol
LogP-0.59
Rot. Bonds3

About 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid

4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid (PubChem CID 66995259) has the molecular formula C8H13ClN2O4 and a molecular weight of 236.65 g/mol. Its IUPAC name is 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid
PubChem CID66995259
Molecular FormulaC8H13ClN2O4
Molecular Weight236.65 g/mol
Exact Mass236.06
IUPAC Name4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(O)CCl)C(=O)C1
InChIInChI=1S/C8H13ClN2O4/c9-3-6(12)4-10-1-2-11(8(14)15)5-7(10)13/h6,12H,1-5H2,(H,14,15)
InChIKeySTCWUQPWPGEVPK-UHFFFAOYSA-N
XLogP-0.59
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid (CID 66995259) is 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid is O=C(O)N1CCN(CC(O)CCl)C(=O)C1.
What is the InChIKey of 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid?
The InChIKey is STCWUQPWPGEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O4/c9-3-6(12)4-10-1-2-11(8(14)15)5-7(10)13/h6,12H,1-5H2,(H,14,15).
What are the key properties of 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid?
4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid has a molecular weight of 236.65 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-hydroxypropyl)-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 66995259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).