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

C14H18ClNO2 — CID 138991165

IUPACtert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CCl)cc2C1
InChIInChI=1S/C14H18ClNO2/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
InChIKeyPRGQLYWHGQYLIV-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.68
Rot. Bonds1

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

tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138991165) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138991165
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nametert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(CCl)cc2C1
InChIInChI=1S/C14H18ClNO2/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
InChIKeyPRGQLYWHGQYLIV-UHFFFAOYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.68
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
tert-butyl 5-(bromomethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 21035386
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-ethynyl-2,3-dihydro-1H-isoindole-2-carboxylate
CID 129958911
tert-butyl 4-(2-aminoethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 165879226
tert-butyl 4-((methylamino)methyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 165984711
tert-butyl 4-(chloromethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 165997016
tert-butyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11447899
N-Boc-N-benzyl-3-chloropropylamine
CID 11098062
tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate
CID 15189997
Tert-butyl 5-((4-methylpiperazin-1-yl)methyl)isoindoline-2-carboxylate
CID 57990214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate (CID 138991165) is tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(CCl)cc2C1.
What is the InChIKey of tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PRGQLYWHGQYLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/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-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138991165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).