1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate

C34H32N2O5 — CID 69140720

IUPAC1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C34H32N2O5/c37-33(40-23-26-14-16-27(17-15-26)39-22-25-8-2-1-3-9-25)35-18-20-36(21-19-35)34(38)41-24-32-30-12-6-4-10-28(30)29-11-5-7-13-31(29)32/h1-17,32H,18-24H2
InChIKeyRGQIKTHMHJMLCO-UHFFFAOYSA-N
MW548.64 g/mol
LogP6.47
Rot. Bonds7

About 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate

1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate (PubChem CID 69140720) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
PubChem CID69140720
Molecular FormulaC34H32N2O5
Molecular Weight548.64 g/mol
Exact Mass548.23
IUPAC Name1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C34H32N2O5/c37-33(40-23-26-14-16-27(17-15-26)39-22-25-8-2-1-3-9-25)35-18-20-36(21-19-35)34(38)41-24-32-30-12-6-4-10-28(30)29-11-5-7-13-31(29)32/h1-17,32H,18-24H2
InChIKeyRGQIKTHMHJMLCO-UHFFFAOYSA-N
XLogP6.47
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
1-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazine-1-carbonyl]piperidine-4-carboxylic acid
CID 125423518
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]propanoic acid
CID 63310757

Frequently Asked Questions

What is the IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate (CID 69140720) is 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate is O=C(OCc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate?
The InChIKey is RGQIKTHMHJMLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c37-33(40-23-26-14-16-27(17-15-26)39-22-25-8-2-1-3-9-25)35-18-20-36(21-19-35)34(38)41-24-32-30-12-6-4-10-28(30)29-11-5-7-13-31(29)32/h1-17,32H,18-24H2.
What are the key properties of 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate?
1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate has a molecular weight of 548.64 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 69140720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).