4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate

C17H24N2O4 — CID 89003645

IUPAC4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
SMILESCc1ccc(OC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H24N2O4/c1-13-5-7-14(8-6-13)22-15(20)18-9-11-19(12-10-18)16(21)23-17(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyRHTRMCKFHZUKND-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.05
Rot. Bonds1

About 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate (PubChem CID 89003645) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
PubChem CID89003645
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
SMILESCc1ccc(OC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H24N2O4/c1-13-5-7-14(8-6-13)22-15(20)18-9-11-19(12-10-18)16(21)23-17(2,3)4/h5-8H,9-12H2,1-4H3
InChIKeyRHTRMCKFHZUKND-UHFFFAOYSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate
CID 169084447
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate (CID 89003645) is 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate is Cc1ccc(OC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate?
The InChIKey is RHTRMCKFHZUKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13-5-7-14(8-6-13)22-15(20)18-9-11-19(12-10-18)16(21)23-17(2,3)4/h5-8H,9-12H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 89003645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).