(3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one

C18H24FN3O3 — CID 23647147

IUPAC(3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESC=COCC(=O)N1CCN(C(=O)C[C@H](N)Cc2ccccc2F)CC1
InChIInChI=1S/C18H24FN3O3/c1-2-25-13-18(24)22-9-7-21(8-10-22)17(23)12-15(20)11-14-5-3-4-6-16(14)19/h2-6,15H,1,7-13,20H2/t15-/m1/s1
InChIKeyGNZMYNXUEFOUOC-OAHLLOKOSA-N
MW349.41 g/mol
LogP0.92
Rot. Bonds7

About (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one

(3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 23647147) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID23647147
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name(3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESC=COCC(=O)N1CCN(C(=O)C[C@H](N)Cc2ccccc2F)CC1
InChIInChI=1S/C18H24FN3O3/c1-2-25-13-18(24)22-9-7-21(8-10-22)17(23)12-15(20)11-14-5-3-4-6-16(14)19/h2-6,15H,1,7-13,20H2/t15-/m1/s1
InChIKeyGNZMYNXUEFOUOC-OAHLLOKOSA-N
XLogP0.92
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 23647147) is (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is C=COCC(=O)N1CCN(C(=O)C[C@H](N)Cc2ccccc2F)CC1.
What is the InChIKey of (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is GNZMYNXUEFOUOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-2-25-13-18(24)22-9-7-21(8-10-22)17(23)12-15(20)11-14-5-3-4-6-16(14)19/h2-6,15H,1,7-13,20H2/t15-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 349.41 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(2-ethenoxyacetyl)piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 23647147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).