ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate

C12H15ClFN3O2 — CID 135382216

IUPACethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cl)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H15ClFN3O2/c1-2-19-10(18)12(13)3-5-17(6-4-12)11-15-7-9(14)8-16-11/h7-8H,2-6H2,1H3
InChIKeyHMJYOXVYJFDJKE-UHFFFAOYSA-N
MW287.72 g/mol
LogP1.76
Rot. Bonds3

About ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate

ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate (PubChem CID 135382216) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
PubChem CID135382216
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Nameethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cl)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H15ClFN3O2/c1-2-19-10(18)12(13)3-5-17(6-4-12)11-15-7-9(14)8-16-11/h7-8H,2-6H2,1H3
InChIKeyHMJYOXVYJFDJKE-UHFFFAOYSA-N
XLogP1.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate (CID 135382216) is ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate is CCOC(=O)C1(Cl)CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The InChIKey is HMJYOXVYJFDJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-2-19-10(18)12(13)3-5-17(6-4-12)11-15-7-9(14)8-16-11/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate has a molecular weight of 287.72 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 135382216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).