4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate

C27H26N2O4 — CID 164672800

IUPAC4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C27H26N2O4/c30-26(32-18-20-8-2-1-3-9-20)28-14-16-29(17-15-28)27(31)33-19-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25H,14-19H2
InChIKeyADZKSIGDBUTPJA-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.89
Rot. Bonds4

About 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate (PubChem CID 164672800) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
PubChem CID164672800
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C27H26N2O4/c30-26(32-18-20-8-2-1-3-9-20)28-14-16-29(17-15-28)27(31)33-19-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25H,14-19H2
InChIKeyADZKSIGDBUTPJA-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate (CID 164672800) is 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate?
The InChIKey is ADZKSIGDBUTPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-26(32-18-20-8-2-1-3-9-20)28-14-16-29(17-15-28)27(31)33-19-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,25H,14-19H2.
What are the key properties of 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 164672800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).