ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate

C14H20ClFN4O2 — CID 89143418

IUPACethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CC(N)C1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H20ClFN4O2/c1-2-22-12(21)7-11(17)9-3-5-20(6-4-9)13-10(16)8-18-14(15)19-13/h8-9,11H,2-7,17H2,1H3
InChIKeyVKIXJUBPMQROAB-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.77
Rot. Bonds5

About ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate

ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate (PubChem CID 89143418) has the molecular formula C14H20ClFN4O2 and a molecular weight of 330.79 g/mol. Its IUPAC name is ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate
PubChem CID89143418
Molecular FormulaC14H20ClFN4O2
Molecular Weight330.79 g/mol
Exact Mass330.13
IUPAC Nameethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CC(N)C1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H20ClFN4O2/c1-2-22-12(21)7-11(17)9-3-5-20(6-4-9)13-10(16)8-18-14(15)19-13/h8-9,11H,2-7,17H2,1H3
InChIKeyVKIXJUBPMQROAB-UHFFFAOYSA-N
XLogP1.77
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate?
The IUPAC name of ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate (CID 89143418) is ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate is CCOC(=O)CC(N)C1CCN(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate?
The InChIKey is VKIXJUBPMQROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN4O2/c1-2-22-12(21)7-11(17)9-3-5-20(6-4-9)13-10(16)8-18-14(15)19-13/h8-9,11H,2-7,17H2,1H3.
What are the key properties of ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate?
ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate has a molecular weight of 330.79 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]propanoate is sourced from PubChem (CID 89143418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).