(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde

C11H14FN3O2 — CID 90404710

IUPAC(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Oc2ncc(F)cn2)CCCN1C=O
InChIInChI=1S/C11H14FN3O2/c1-8-10(3-2-4-15(8)7-16)17-11-13-5-9(12)6-14-11/h5-8,10H,2-4H2,1H3/t8-,10+/m0/s1
InChIKeyJQBXUSKDMAPGIV-WCBMZHEXSA-N
MW239.25 g/mol
LogP1.00
Rot. Bonds3

About (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde

(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde (PubChem CID 90404710) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde
PubChem CID90404710
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Oc2ncc(F)cn2)CCCN1C=O
InChIInChI=1S/C11H14FN3O2/c1-8-10(3-2-4-15(8)7-16)17-11-13-5-9(12)6-14-11/h5-8,10H,2-4H2,1H3/t8-,10+/m0/s1
InChIKeyJQBXUSKDMAPGIV-WCBMZHEXSA-N
XLogP1.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde?
The IUPAC name of (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde (CID 90404710) is (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde?
The canonical SMILES for (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde is C[C@H]1[C@H](Oc2ncc(F)cn2)CCCN1C=O.
What is the InChIKey of (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde?
The InChIKey is JQBXUSKDMAPGIV-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-8-10(3-2-4-15(8)7-16)17-11-13-5-9(12)6-14-11/h5-8,10H,2-4H2,1H3/t8-,10+/m0/s1.
What are the key properties of (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde?
(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde has a molecular weight of 239.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidine-1-carbaldehyde is sourced from PubChem (CID 90404710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).