tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate

C14H18BrNO2 — CID 130430527

IUPACtert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2cccc(Br)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrNO2/c1-9-10-6-5-7-12(15)11(10)8-16(9)13(17)18-14(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyYAUQIULDNFKKEZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.26
Rot. Bonds

About tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130430527) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID130430527
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Nametert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC1c2cccc(Br)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrNO2/c1-9-10-6-5-7-12(15)11(10)8-16(9)13(17)18-14(2,3)4/h5-7,9H,8H2,1-4H3
InChIKeyYAUQIULDNFKKEZ-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121278958
tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate
CID 171826976
tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 87658549
tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589546
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5R)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5S)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;methyl thiohypofluorite
CID 162110920
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate (CID 130430527) is tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate is CC1c2cccc(Br)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is YAUQIULDNFKKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-10-6-5-7-12(15)11(10)8-16(9)13(17)18-14(2,3)4/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130430527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).