(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate

C10H14F2N2O3 — CID 129199259

IUPAC(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@H]1CCCN(C(=O)OCC(F)(F)CO)C1
InChIInChI=1S/C10H14F2N2O3/c11-10(12,6-15)7-17-9(16)14-3-1-2-8(4-13)5-14/h8,15H,1-3,5-7H2/t8-/m1/s1
InChIKeyRBTAHELHFPLKKE-MRVPVSSYSA-N
MW248.23 g/mol
LogP0.99
Rot. Bonds3

About (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate

(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate (PubChem CID 129199259) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate
PubChem CID129199259
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@H]1CCCN(C(=O)OCC(F)(F)CO)C1
InChIInChI=1S/C10H14F2N2O3/c11-10(12,6-15)7-17-9(16)14-3-1-2-8(4-13)5-14/h8,15H,1-3,5-7H2/t8-/m1/s1
InChIKeyRBTAHELHFPLKKE-MRVPVSSYSA-N
XLogP0.99
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate?
The IUPAC name of (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate (CID 129199259) is (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate is N#C[C@H]1CCCN(C(=O)OCC(F)(F)CO)C1.
What is the InChIKey of (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate?
The InChIKey is RBTAHELHFPLKKE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c11-10(12,6-15)7-17-9(16)14-3-1-2-8(4-13)5-14/h8,15H,1-3,5-7H2/t8-/m1/s1.
What are the key properties of (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate?
(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 129199259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).