4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate

C33H33BrN2O7 — CID 170728996

IUPAC4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](COc2c(Br)ccc3c2COC3=O)C1
InChIInChI=1S/C33H33BrN2O7/c1-33(2,3)43-31(38)35-14-15-36(20(16-35)17-40-29-27-19-41-30(37)25(27)12-13-28(29)34)32(39)42-18-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-13,20,26H,14-19H2,1-3H3/t20-/m1/s1
InChIKeyXIYLEAAEZMKBRE-HXUWFJFHSA-N
MW649.54 g/mol
LogP6.37
Rot. Bonds5

About 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate (PubChem CID 170728996) has the molecular formula C33H33BrN2O7 and a molecular weight of 649.54 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate
PubChem CID170728996
Molecular FormulaC33H33BrN2O7
Molecular Weight649.54 g/mol
Exact Mass648.15
IUPAC Name4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](COc2c(Br)ccc3c2COC3=O)C1
InChIInChI=1S/C33H33BrN2O7/c1-33(2,3)43-31(38)35-14-15-36(20(16-35)17-40-29-27-19-41-30(37)25(27)12-13-28(29)34)32(39)42-18-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-13,20,26H,14-19H2,1-3H3/t20-/m1/s1
InChIKeyXIYLEAAEZMKBRE-HXUWFJFHSA-N
XLogP6.37
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
8-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) 3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 71305275
tert-butyl 6-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxy]-2,3-dihydro-1H-pyrazine-4-carboxylate;methanethiol
CID 170729801
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate
CID 71028225
1,4-bis(9H-fluoren-9-ylmethoxycarbonyl)piperazine-2-carboxylate
CID 170993544
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
tert-butyl 2-[[[1-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 167437749
tert-butyl 3-(4-ethyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 144537834
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid
CID 154726860

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate (CID 170728996) is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](COc2c(Br)ccc3c2COC3=O)C1.
What is the InChIKey of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate?
The InChIKey is XIYLEAAEZMKBRE-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H33BrN2O7/c1-33(2,3)43-31(38)35-14-15-36(20(16-35)17-40-29-27-19-41-30(37)25(27)12-13-28(29)34)32(39)42-18-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-13,20,26H,14-19H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate has a molecular weight of 649.54 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 170728996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).