methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate

C12H17F2N3O2 — CID 79038531

IUPACmethyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-19-11(18)9-3-2-5-16(7-9)8-10-15-4-6-17(10)12(13)14/h4,6,9,12H,2-3,5,7-8H2,1H3/t9-/m0/s1
InChIKeyBZARBJIFPJKCPN-VIFPVBQESA-N
MW273.28 g/mol
LogP1.66
Rot. Bonds4

About methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate

methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 79038531) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
PubChem CID79038531
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Namemethyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-19-11(18)9-3-2-5-16(7-9)8-10-15-4-6-17(10)12(13)14/h4,6,9,12H,2-3,5,7-8H2,1H3/t9-/m0/s1
InChIKeyBZARBJIFPJKCPN-VIFPVBQESA-N
XLogP1.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate (CID 79038531) is methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(Cc2nccn2C(F)F)C1.
What is the InChIKey of methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The InChIKey is BZARBJIFPJKCPN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-19-11(18)9-3-2-5-16(7-9)8-10-15-4-6-17(10)12(13)14/h4,6,9,12H,2-3,5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 79038531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).