tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate

C17H28F2N2O3 — CID 68937938

IUPACtert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C17H28F2N2O3/c1-12-11-20(15(23)24-16(2,3)4)9-10-21(12)14(22)13-5-7-17(18,19)8-6-13/h12-13H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyOGDDYPMODCCMJY-GFCCVEGCSA-N
MW346.42 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate (PubChem CID 68937938) has the molecular formula C17H28F2N2O3 and a molecular weight of 346.42 g/mol. Its IUPAC name is tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
PubChem CID68937938
Molecular FormulaC17H28F2N2O3
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Nametert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C17H28F2N2O3/c1-12-11-20(15(23)24-16(2,3)4)9-10-21(12)14(22)13-5-7-17(18,19)8-6-13/h12-13H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyOGDDYPMODCCMJY-GFCCVEGCSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2S)-2-methyl-4-propan-2-ylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 68817055
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934
tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate
CID 178203147
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
4-O-tert-butyl 1-O-(4,4-difluorocyclohexyl) piperazine-1,4-dicarboxylate
CID 174244942
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
CID 86904160
tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate
CID 95776693
tert-butyl 3-(hydroxymethyl)-4-(oxane-4-carbonyl)piperazine-1-carboxylate
CID 166449816
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate (CID 68937938) is tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is OGDDYPMODCCMJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H28F2N2O3/c1-12-11-20(15(23)24-16(2,3)4)9-10-21(12)14(22)13-5-7-17(18,19)8-6-13/h12-13H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 68937938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).