benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate

C15H20F2N2O2 — CID 158802302

IUPACbenzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C(F)F)CN1C
InChIInChI=1S/C15H20F2N2O2/c1-11-8-19(13(14(16)17)9-18(11)2)15(20)21-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyNEASPFHDIDQITF-DGCLKSJQSA-N
MW298.33 g/mol
LogP2.59
Rot. Bonds3

About benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate

benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate (PubChem CID 158802302) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate
PubChem CID158802302
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namebenzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C(F)F)CN1C
InChIInChI=1S/C15H20F2N2O2/c1-11-8-19(13(14(16)17)9-18(11)2)15(20)21-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyNEASPFHDIDQITF-DGCLKSJQSA-N
XLogP2.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-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

(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 158469007
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate (CID 158802302) is benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C(F)F)CN1C.
What is the InChIKey of benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate?
The InChIKey is NEASPFHDIDQITF-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-11-8-19(13(14(16)17)9-18(11)2)15(20)21-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate?
benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate has a molecular weight of 298.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 158802302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).