benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C18H22BrNO3 — CID 104700664

IUPACbenzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(CBr)C1CC2CCCCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c19-11-17(21)16-10-14-8-4-5-9-15(14)20(16)18(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2
InChIKeyKFJCWZSDNWNFNU-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.92
Rot. Bonds4

About benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 104700664) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID104700664
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Namebenzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(CBr)C1CC2CCCCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c19-11-17(21)16-10-14-8-4-5-9-15(14)20(16)18(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2
InChIKeyKFJCWZSDNWNFNU-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 104700664) is benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is O=C(CBr)C1CC2CCCCC2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is KFJCWZSDNWNFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c19-11-17(21)16-10-14-8-4-5-9-15(14)20(16)18(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2.
What are the key properties of benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 380.28 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 104700664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).