ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate

C16H19FN2O4 — CID 146503121

IUPACethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)N(Cc2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H19FN2O4/c1-2-23-16(22)7-8-18-10-15(21)19(11-14(18)20)9-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyMPFNYCVXKXWRBE-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.95
Rot. Bonds6

About ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate

ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate (PubChem CID 146503121) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate
PubChem CID146503121
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Nameethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)N(Cc2ccc(F)cc2)CC1=O
InChIInChI=1S/C16H19FN2O4/c1-2-23-16(22)7-8-18-10-15(21)19(11-14(18)20)9-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyMPFNYCVXKXWRBE-UHFFFAOYSA-N
XLogP0.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate (CID 146503121) is ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate is CCOC(=O)CCN1CC(=O)N(Cc2ccc(F)cc2)CC1=O.
What is the InChIKey of ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate?
The InChIKey is MPFNYCVXKXWRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-2-23-16(22)7-8-18-10-15(21)19(11-14(18)20)9-12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate?
ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate has a molecular weight of 322.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]propanoate is sourced from PubChem (CID 146503121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).