tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate

C14H20N2O2 — CID 133058932

IUPACtert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate
SMILESCc1ccc2c(c1)CN(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N2O2/c1-10-5-6-11-8-16(9-12(11)7-10)15-13(17)18-14(2,3)4/h5-7H,8-9H2,1-4H3,(H,15,17)
InChIKeyWCWZSUQGLDSJCF-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate

tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate (PubChem CID 133058932) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate
PubChem CID133058932
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate
SMILESCc1ccc2c(c1)CN(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N2O2/c1-10-5-6-11-8-16(9-12(11)7-10)15-13(17)18-14(2,3)4/h5-7H,8-9H2,1-4H3,(H,15,17)
InChIKeyWCWZSUQGLDSJCF-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
CID 176943794
CID 176943794
tert-butyl N-[2-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]cyclopropyl]carbamate
CID 107237644
tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
CID 53254437
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate (CID 133058932) is tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate is Cc1ccc2c(c1)CN(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate?
The InChIKey is WCWZSUQGLDSJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-5-6-11-8-16(9-12(11)7-10)15-13(17)18-14(2,3)4/h5-7H,8-9H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate?
tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate has a molecular weight of 248.33 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-methyl-1,3-dihydroisoindol-2-yl)carbamate is sourced from PubChem (CID 133058932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).