ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate

C14H20ClN3O2 — CID 23062686

IUPACethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CCC1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-2-20-14(19)4-3-11-5-7-18(8-6-11)13-9-12(15)16-10-17-13/h9-11H,2-8H2,1H3
InChIKeyMGAHUDDPXWJOQM-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.69
Rot. Bonds5

About ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate

ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate (PubChem CID 23062686) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate
PubChem CID23062686
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nameethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CCC1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-2-20-14(19)4-3-11-5-7-18(8-6-11)13-9-12(15)16-10-17-13/h9-11H,2-8H2,1H3
InChIKeyMGAHUDDPXWJOQM-UHFFFAOYSA-N
XLogP2.69
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate (CID 23062686) is ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate is CCOC(=O)CCC1CCN(c2cc(Cl)ncn2)CC1.
What is the InChIKey of ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate?
The InChIKey is MGAHUDDPXWJOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-20-14(19)4-3-11-5-7-18(8-6-11)13-9-12(15)16-10-17-13/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate?
ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate has a molecular weight of 297.79 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]propanoate is sourced from PubChem (CID 23062686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).