methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate

C12H16FN3O2 — CID 143473150

IUPACmethyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(F)nc2)CC1
InChIInChI=1S/C12H16FN3O2/c1-18-12(17)9-15-4-6-16(7-5-15)10-2-3-11(13)14-8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyJCGKNSCQYDYGEQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.52
Rot. Bonds3

About methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate

methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate (PubChem CID 143473150) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate
PubChem CID143473150
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Namemethyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(F)nc2)CC1
InChIInChI=1S/C12H16FN3O2/c1-18-12(17)9-15-4-6-16(7-5-15)10-2-3-11(13)14-8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyJCGKNSCQYDYGEQ-UHFFFAOYSA-N
XLogP0.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate (CID 143473150) is methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ccc(F)nc2)CC1.
What is the InChIKey of methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate?
The InChIKey is JCGKNSCQYDYGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-18-12(17)9-15-4-6-16(7-5-15)10-2-3-11(13)14-8-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate?
methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate has a molecular weight of 253.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-fluoro-3-pyridinyl)piperazin-1-yl]acetate is sourced from PubChem (CID 143473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).