tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate

C13H18N2O2 — CID 67369231

IUPACtert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CNC2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-11-5-4-9-7-14-8-10(9)6-11/h4-6,14H,7-8H2,1-3H3,(H,15,16)
InChIKeyDPUGUUBIARCUPJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate

tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate (PubChem CID 67369231) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
PubChem CID67369231
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nametert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CNC2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-11-5-4-9-7-14-8-10(9)6-11/h4-6,14H,7-8H2,1-3H3,(H,15,16)
InChIKeyDPUGUUBIARCUPJ-UHFFFAOYSA-N
XLogP2.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate (CID 67369231) is tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)CNC2.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate?
The InChIKey is DPUGUUBIARCUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-11-5-4-9-7-14-8-10(9)6-11/h4-6,14H,7-8H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate?
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate has a molecular weight of 234.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate is sourced from PubChem (CID 67369231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).