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

C12H16BrN3O3 — CID 66977187

IUPACethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate
SMILESCCOC(=O)C1(O)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H16BrN3O3/c1-2-19-10(17)12(18)3-5-16(6-4-12)11-14-7-9(13)8-15-11/h7-8,18H,2-6H2,1H3
InChIKeyIDMRWFJHAJYZDR-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.13
Rot. Bonds3

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

ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate (PubChem CID 66977187) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate
PubChem CID66977187
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nameethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate
SMILESCCOC(=O)C1(O)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H16BrN3O3/c1-2-19-10(17)12(18)3-5-16(6-4-12)11-14-7-9(13)8-15-11/h7-8,18H,2-6H2,1H3
InChIKeyIDMRWFJHAJYZDR-UHFFFAOYSA-N
XLogP1.13
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate (CID 66977187) is ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate is CCOC(=O)C1(O)CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
The InChIKey is IDMRWFJHAJYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-19-10(17)12(18)3-5-16(6-4-12)11-14-7-9(13)8-15-11/h7-8,18H,2-6H2,1H3.
What are the key properties of ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate is sourced from PubChem (CID 66977187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).