4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid

C14H16ClFN2O4 — CID 155319362

IUPAC4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCc2cc(F)cc(Cl)c2CO)C(=O)C1
InChIInChI=1S/C14H16ClFN2O4/c15-12-6-10(16)5-9(11(12)8-19)1-2-17-3-4-18(14(21)22)7-13(17)20/h5-6,19H,1-4,7-8H2,(H,21,22)
InChIKeyDBQJSDDCUSFPSZ-UHFFFAOYSA-N
MW330.74 g/mol
LogP1.34
Rot. Bonds4

About 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid

4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid (PubChem CID 155319362) has the molecular formula C14H16ClFN2O4 and a molecular weight of 330.74 g/mol. Its IUPAC name is 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid
PubChem CID155319362
Molecular FormulaC14H16ClFN2O4
Molecular Weight330.74 g/mol
Exact Mass330.08
IUPAC Name4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCc2cc(F)cc(Cl)c2CO)C(=O)C1
InChIInChI=1S/C14H16ClFN2O4/c15-12-6-10(16)5-9(11(12)8-19)1-2-17-3-4-18(14(21)22)7-13(17)20/h5-6,19H,1-4,7-8H2,(H,21,22)
InChIKeyDBQJSDDCUSFPSZ-UHFFFAOYSA-N
XLogP1.34
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid (CID 155319362) is 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid is O=C(O)N1CCN(CCc2cc(F)cc(Cl)c2CO)C(=O)C1.
What is the InChIKey of 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid?
The InChIKey is DBQJSDDCUSFPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O4/c15-12-6-10(16)5-9(11(12)8-19)1-2-17-3-4-18(14(21)22)7-13(17)20/h5-6,19H,1-4,7-8H2,(H,21,22).
What are the key properties of 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid?
4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid has a molecular weight of 330.74 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 155319362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).