ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate

C18H24F2N2O2 — CID 59389164

IUPACethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate
SMILESC=CCN1[C@@H](C(=O)OCC)CN(CC)C[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H24F2N2O2/c1-4-7-22-16(13-8-14(19)10-15(20)9-13)11-21(5-2)12-17(22)18(23)24-6-3/h4,8-10,16-17H,1,5-7,11-12H2,2-3H3/t16-,17+/m0/s1
InChIKeySMSPMIHOAFIAOM-DLBZAZTESA-N
MW338.40 g/mol
LogP2.76
Rot. Bonds6

About ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate

ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate (PubChem CID 59389164) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate
PubChem CID59389164
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nameethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate
SMILESC=CCN1[C@@H](C(=O)OCC)CN(CC)C[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C18H24F2N2O2/c1-4-7-22-16(13-8-14(19)10-15(20)9-13)11-21(5-2)12-17(22)18(23)24-6-3/h4,8-10,16-17H,1,5-7,11-12H2,2-3H3/t16-,17+/m0/s1
InChIKeySMSPMIHOAFIAOM-DLBZAZTESA-N
XLogP2.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate?
The IUPAC name of ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate (CID 59389164) is ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate.
What is the SMILES notation for ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate?
The canonical SMILES for ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate is C=CCN1[C@@H](C(=O)OCC)CN(CC)C[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate?
The InChIKey is SMSPMIHOAFIAOM-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-4-7-22-16(13-8-14(19)10-15(20)9-13)11-21(5-2)12-17(22)18(23)24-6-3/h4,8-10,16-17H,1,5-7,11-12H2,2-3H3/t16-,17+/m0/s1.
What are the key properties of ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate?
ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,6R)-6-(3,5-difluorophenyl)-4-ethyl-1-prop-2-enylpiperazine-2-carboxylate is sourced from PubChem (CID 59389164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).