dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane

C21H31FN2O6 — CID 142327290

IUPACdimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)OC
InChIInChI=1S/C19H25FN2O6.C2H6/c1-19(2,3)28-18(25)22-8-6-21(7-9-22)12-10-13(16(23)26-4)15(14(20)11-12)17(24)27-5;1-2/h10-11H,6-9H2,1-5H3;1-2H3
InChIKeyONYMXWZUOQTULZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.48
Rot. Bonds3

About dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane

dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane (PubChem CID 142327290) has the molecular formula C21H31FN2O6 and a molecular weight of 426.49 g/mol. Its IUPAC name is dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
PubChem CID142327290
Molecular FormulaC21H31FN2O6
Molecular Weight426.49 g/mol
Exact Mass426.22
IUPAC Namedimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)OC
InChIInChI=1S/C19H25FN2O6.C2H6/c1-19(2,3)28-18(25)22-8-6-21(7-9-22)12-10-13(16(23)26-4)15(14(20)11-12)17(24)27-5;1-2/h10-11H,6-9H2,1-5H3;1-2H3
InChIKeyONYMXWZUOQTULZ-UHFFFAOYSA-N
XLogP3.48
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate
CID 163267768
tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 130211145
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166021875
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 166085395

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane?
The IUPAC name of dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane (CID 142327290) is dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane.
What is the SMILES notation for dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane?
The canonical SMILES for dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane is CC.COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)OC.
What is the InChIKey of dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane?
The InChIKey is ONYMXWZUOQTULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O6.C2H6/c1-19(2,3)28-18(25)22-8-6-21(7-9-22)12-10-13(16(23)26-4)15(14(20)11-12)17(24)27-5;1-2/h10-11H,6-9H2,1-5H3;1-2H3.
What are the key properties of dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane?
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane has a molecular weight of 426.49 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane is sourced from PubChem (CID 142327290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).