tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C16H21F2N3O2 — CID 175958208

IUPACtert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC(c2ncc(C(F)F)cn2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2N3O2/c1-10-7-11(14-19-8-12(9-20-14)13(17)18)5-6-21(10)15(22)23-16(2,3)4/h5,8-10,13H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyNGFRVFNZVQREDX-JTQLQIEISA-N
MW325.36 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175958208) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175958208
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Nametert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CC(c2ncc(C(F)F)cn2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2N3O2/c1-10-7-11(14-19-8-12(9-20-14)13(17)18)5-6-21(10)15(22)23-16(2,3)4/h5,8-10,13H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyNGFRVFNZVQREDX-JTQLQIEISA-N
XLogP3.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175958208) is tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CC(c2ncc(C(F)F)cn2)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NGFRVFNZVQREDX-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-10-7-11(14-19-8-12(9-20-14)13(17)18)5-6-21(10)15(22)23-16(2,3)4/h5,8-10,13H,6-7H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175958208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).