tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate

C20H26F2N2O6 — CID 134582394

IUPACtert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1c(C=O)cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC(F)F
InChIInChI=1S/C20H26F2N2O6/c1-5-28-17(26)16-13(12-25)10-14(11-15(16)29-18(21)22)23-6-8-24(9-7-23)19(27)30-20(2,3)4/h10-12,18H,5-9H2,1-4H3
InChIKeyDXKVTEKQCHYOTL-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate (PubChem CID 134582394) has the molecular formula C20H26F2N2O6 and a molecular weight of 428.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate
PubChem CID134582394
Molecular FormulaC20H26F2N2O6
Molecular Weight428.43 g/mol
Exact Mass428.18
IUPAC Nametert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1c(C=O)cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC(F)F
InChIInChI=1S/C20H26F2N2O6/c1-5-28-17(26)16-13(12-25)10-14(11-15(16)29-18(21)22)23-6-8-24(9-7-23)19(27)30-20(2,3)4/h10-12,18H,5-9H2,1-4H3
InChIKeyDXKVTEKQCHYOTL-UHFFFAOYSA-N
XLogP3.33
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate
CID 163267768
tert-butyl 4-[1-[4-amino-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 172541462
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 170316332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate (CID 134582394) is tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate is CCOC(=O)c1c(C=O)cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC(F)F.
What is the InChIKey of tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate?
The InChIKey is DXKVTEKQCHYOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O6/c1-5-28-17(26)16-13(12-25)10-14(11-15(16)29-18(21)22)23-6-8-24(9-7-23)19(27)30-20(2,3)4/h10-12,18H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate has a molecular weight of 428.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 134582394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).