tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate

C14H18BrNO2 — CID 21035386

IUPACtert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CBr)cc2C1
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6H,7-9H2,1-3H3
InChIKeyLOERYTVWGCNDQL-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 21035386) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID21035386
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nametert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CBr)cc2C1
InChIInChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6H,7-9H2,1-3H3
InChIKeyLOERYTVWGCNDQL-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 11-azatricyclo[6.2.1.0^{2,7}]undeca-2,4,6,9-tetraene-11-carboxylate
CID 12589047
N-Boc-5-bromoisoindoline
CID 16102683
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
tert-butyl 7-(bromomethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylate
CID 58277873
Tert-butyl 7-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 66978350
N-Boc-6-bromomethyl-1,2,3,4-tetrahydroisoquinoline
CID 67156216
tert-butyl 5-(aminomethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 67726265
tert-butyl 4-(aminomethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 101043821
Tert-butyl 5-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 125424767
tert-butyl 5-ethynyl-2,3-dihydro-1H-isoindole-2-carboxylate
CID 129958911
tert-butyl 8-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137333288
tert-butyl 5-(chloromethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 138991165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate (CID 21035386) is tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(CBr)cc2C1.
What is the InChIKey of tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LOERYTVWGCNDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 21035386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).