methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate

C13H15FN4O2 — CID 167528763

IUPACmethyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2ncc(C)c(C#N)n2)C[C@H]1F
InChIInChI=1S/C13H15FN4O2/c1-8-6-16-13(17-11(8)5-15)18-4-3-9(10(14)7-18)12(19)20-2/h6,9-10H,3-4,7H2,1-2H3/t9-,10-/m1/s1
InChIKeyQOPCDEOUUCDRDW-NXEZZACHSA-N
MW278.29 g/mol
LogP0.99
Rot. Bonds2

About methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate

methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate (PubChem CID 167528763) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
PubChem CID167528763
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Namemethyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2ncc(C)c(C#N)n2)C[C@H]1F
InChIInChI=1S/C13H15FN4O2/c1-8-6-16-13(17-11(8)5-15)18-4-3-9(10(14)7-18)12(19)20-2/h6,9-10H,3-4,7H2,1-2H3/t9-,10-/m1/s1
InChIKeyQOPCDEOUUCDRDW-NXEZZACHSA-N
XLogP0.99
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The IUPAC name of methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate (CID 167528763) is methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate is COC(=O)[C@@H]1CCN(c2ncc(C)c(C#N)n2)C[C@H]1F.
What is the InChIKey of methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The InChIKey is QOPCDEOUUCDRDW-NXEZZACHSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8-6-16-13(17-11(8)5-15)18-4-3-9(10(14)7-18)12(19)20-2/h6,9-10H,3-4,7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 167528763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).