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

C13H19F2N3O2 — CID 124545322

IUPACethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C13H19F2N3O2/c1-2-20-12(19)10-5-3-4-7-17(10)9-11-16-6-8-18(11)13(14)15/h6,8,10,13H,2-5,7,9H2,1H3/t10-/m0/s1
InChIKeyYYYMUYXDMBLSFZ-JTQLQIEISA-N
MW287.31 g/mol
LogP2.20
Rot. Bonds5

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

ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate (PubChem CID 124545322) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate
PubChem CID124545322
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nameethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C13H19F2N3O2/c1-2-20-12(19)10-5-3-4-7-17(10)9-11-16-6-8-18(11)13(14)15/h6,8,10,13H,2-5,7,9H2,1H3/t10-/m0/s1
InChIKeyYYYMUYXDMBLSFZ-JTQLQIEISA-N
XLogP2.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[(1-ethylimidazol-2-yl)methyl]piperidine-2-carboxylate
CID 78990366
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylate
CID 112550209
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
ethyl 1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 64778071
ethyl 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carboxylate
CID 115539399
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-2-carboxylate
CID 115539286
ethyl 1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
CID 79232010
ethyl 1-[(6-hydrazinyl-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 62245302
1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
CID 114239952

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate (CID 124545322) is ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1Cc1nccn1C(F)F.
What is the InChIKey of ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate?
The InChIKey is YYYMUYXDMBLSFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-2-20-12(19)10-5-3-4-7-17(10)9-11-16-6-8-18(11)13(14)15/h6,8,10,13H,2-5,7,9H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate?
ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 124545322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).