ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate

C16H21FN2O2 — CID 83059443

IUPACethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1C1CCc2c(F)cccc21
InChIInChI=1S/C16H21FN2O2/c1-2-21-16(20)15-10-18-8-9-19(15)14-7-6-11-12(14)4-3-5-13(11)17/h3-5,14-15,18H,2,6-10H2,1H3
InChIKeyOJFITVRTQXPULD-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.65
Rot. Bonds3

About ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate

ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate (PubChem CID 83059443) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate
PubChem CID83059443
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nameethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1C1CCc2c(F)cccc21
InChIInChI=1S/C16H21FN2O2/c1-2-21-16(20)15-10-18-8-9-19(15)14-7-6-11-12(14)4-3-5-13(11)17/h3-5,14-15,18H,2,6-10H2,1H3
InChIKeyOJFITVRTQXPULD-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate (CID 83059443) is ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1C1CCc2c(F)cccc21.
What is the InChIKey of ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate?
The InChIKey is OJFITVRTQXPULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-21-16(20)15-10-18-8-9-19(15)14-7-6-11-12(14)4-3-5-13(11)17/h3-5,14-15,18H,2,6-10H2,1H3.
What are the key properties of ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate?
ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)piperazine-2-carboxylate is sourced from PubChem (CID 83059443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).