ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate

C10H19FN2O2 — CID 118909355

IUPACethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCNC[C@H]1CF
InChIInChI=1S/C10H19FN2O2/c1-2-15-10(14)3-5-13-6-4-12-8-9(13)7-11/h9,12H,2-8H2,1H3/t9-/m1/s1
InChIKeyZOIHGWPDXKYAPF-SECBINFHSA-N
MW218.27 g/mol
LogP0.18
Rot. Bonds5

About ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate

ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate (PubChem CID 118909355) has the molecular formula C10H19FN2O2 and a molecular weight of 218.27 g/mol. Its IUPAC name is ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate
PubChem CID118909355
Molecular FormulaC10H19FN2O2
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Nameethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCNC[C@H]1CF
InChIInChI=1S/C10H19FN2O2/c1-2-15-10(14)3-5-13-6-4-12-8-9(13)7-11/h9,12H,2-8H2,1H3/t9-/m1/s1
InChIKeyZOIHGWPDXKYAPF-SECBINFHSA-N
XLogP0.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate (CID 118909355) is ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate is CCOC(=O)CCN1CCNC[C@H]1CF.
What is the InChIKey of ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate?
The InChIKey is ZOIHGWPDXKYAPF-SECBINFHSA-N. The full InChI is InChI=1S/C10H19FN2O2/c1-2-15-10(14)3-5-13-6-4-12-8-9(13)7-11/h9,12H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate?
ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate has a molecular weight of 218.27 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-2-(fluoromethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 118909355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).