ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate

C13H24FN3O2 — CID 23512030

IUPACethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(F)C2CCCN2)CC1
InChIInChI=1S/C13H24FN3O2/c1-2-19-12(18)10-16-6-8-17(9-7-16)13(14)11-4-3-5-15-11/h11,13,15H,2-10H2,1H3
InChIKeyMKMLSVWGESRKFE-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.21
Rot. Bonds5

About ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate

ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate (PubChem CID 23512030) has the molecular formula C13H24FN3O2 and a molecular weight of 273.35 g/mol. Its IUPAC name is ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
PubChem CID23512030
Molecular FormulaC13H24FN3O2
Molecular Weight273.35 g/mol
Exact Mass273.19
IUPAC Nameethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(F)C2CCCN2)CC1
InChIInChI=1S/C13H24FN3O2/c1-2-19-12(18)10-16-6-8-17(9-7-16)13(14)11-4-3-5-15-11/h11,13,15H,2-10H2,1H3
InChIKeyMKMLSVWGESRKFE-UHFFFAOYSA-N
XLogP0.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate (CID 23512030) is ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(F)C2CCCN2)CC1.
What is the InChIKey of ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
The InChIKey is MKMLSVWGESRKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FN3O2/c1-2-19-12(18)10-16-6-8-17(9-7-16)13(14)11-4-3-5-15-11/h11,13,15H,2-10H2,1H3.
What are the key properties of ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate has a molecular weight of 273.35 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[fluoro(pyrrolidin-2-yl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 23512030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).