9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate

C43H42BrClN2O6 — CID 158769633

IUPAC9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate
SMILESO=C(CBr)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.O=C(Cl)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C22H22BrNO3.C21H20ClNO3/c23-12-21(25)15-6-5-11-24(13-15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20;22-20(24)14-6-5-11-23(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,15,20H,5-6,11-14H2;1-4,7-10,14,19H,5-6,11-13H2/t15-;14-/m11/s1
InChIKeyIPRXBNYGTLUPEA-DNYRVLSESA-N
MW798.17 g/mol
LogP9.02
Rot. Bonds7

About 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate

9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate (PubChem CID 158769633) has the molecular formula C43H42BrClN2O6 and a molecular weight of 798.17 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate
PubChem CID158769633
Molecular FormulaC43H42BrClN2O6
Molecular Weight798.17 g/mol
Exact Mass796.19
IUPAC Name9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate
SMILESO=C(CBr)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.O=C(Cl)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C22H22BrNO3.C21H20ClNO3/c23-12-21(25)15-6-5-11-24(13-15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20;22-20(24)14-6-5-11-23(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,15,20H,5-6,11-14H2;1-4,7-10,14,19H,5-6,11-13H2/t15-;14-/m11/s1
InChIKeyIPRXBNYGTLUPEA-DNYRVLSESA-N
XLogP9.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.17
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate (CID 158769633) is 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate is O=C(CBr)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.O=C(Cl)[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate?
The InChIKey is IPRXBNYGTLUPEA-DNYRVLSESA-N. The full InChI is InChI=1S/C22H22BrNO3.C21H20ClNO3/c23-12-21(25)15-6-5-11-24(13-15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20;22-20(24)14-6-5-11-23(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,15,20H,5-6,11-14H2;1-4,7-10,14,19H,5-6,11-13H2/t15-;14-/m11/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate?
9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate has a molecular weight of 798.17 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3R)-3-(2-bromoacetyl)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl (3R)-3-carbonochloridoylpiperidine-1-carboxylate is sourced from PubChem (CID 158769633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).