ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate

C13H17F2N3O2 — CID 142475946

IUPACethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C13H17F2N3O2/c1-3-20-11(19)13(2)4-5-18(8-10(13)15)12-16-6-9(14)7-17-12/h6-7,10H,3-5,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyMQOGAGJCQGNUAH-VUUHIHSGSA-N
MW285.29 g/mol
LogP1.73
Rot. Bonds3

About ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate

ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate (PubChem CID 142475946) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
PubChem CID142475946
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Nameethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C13H17F2N3O2/c1-3-20-11(19)13(2)4-5-18(8-10(13)15)12-16-6-9(14)7-17-12/h6-7,10H,3-5,8H2,1-2H3/t10-,13?/m1/s1
InChIKeyMQOGAGJCQGNUAH-VUUHIHSGSA-N
XLogP1.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate (CID 142475946) is ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2ncc(F)cn2)C[C@H]1F.
What is the InChIKey of ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The InChIKey is MQOGAGJCQGNUAH-VUUHIHSGSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-3-20-11(19)13(2)4-5-18(8-10(13)15)12-16-6-9(14)7-17-12/h6-7,10H,3-5,8H2,1-2H3/t10-,13?/m1/s1.
What are the key properties of ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate has a molecular weight of 285.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 142475946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).