ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate

C12H15BrFN3O2 — CID 66976947

IUPACethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H15BrFN3O2/c1-2-19-10(18)12(14)3-5-17(6-4-12)11-15-7-9(13)8-16-11/h7-8H,2-6H2,1H3
InChIKeyLBCFWXROIMCRLN-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.11
Rot. Bonds3

About ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate

ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate (PubChem CID 66976947) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
PubChem CID66976947
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC Nameethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H15BrFN3O2/c1-2-19-10(18)12(14)3-5-17(6-4-12)11-15-7-9(13)8-16-11/h7-8H,2-6H2,1H3
InChIKeyLBCFWXROIMCRLN-UHFFFAOYSA-N
XLogP2.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate (CID 66976947) is ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
The InChIKey is LBCFWXROIMCRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c1-2-19-10(18)12(14)3-5-17(6-4-12)11-15-7-9(13)8-16-11/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate?
ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate has a molecular weight of 332.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 66976947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).