tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate

C13H22N2O2 — CID 19365035

IUPACtert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC=CC2CNCC21
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-11-6-4-5-9-7-14-8-10(9)11/h4-5,9-11,14H,6-8H2,1-3H3,(H,15,16)
InChIKeyDRNJVUKEDLWMCJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate

tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate (PubChem CID 19365035) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate
PubChem CID19365035
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC=CC2CNCC21
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-11-6-4-5-9-7-14-8-10(9)11/h4-5,9-11,14H,6-8H2,1-3H3,(H,15,16)
InChIKeyDRNJVUKEDLWMCJ-UHFFFAOYSA-N
XLogP1.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate (CID 19365035) is tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate is CC(C)(C)OC(=O)NC1CC=CC2CNCC21.
What is the InChIKey of tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
The InChIKey is DRNJVUKEDLWMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-11-6-4-5-9-7-14-8-10(9)11/h4-5,9-11,14H,6-8H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate has a molecular weight of 238.33 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate is sourced from PubChem (CID 19365035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).