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

C14H24N2O2 — CID 19365027

IUPACtert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate
SMILESCC1C=CC2CNCC2C1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-9-5-6-10-7-15-8-11(10)12(9)16-13(17)18-14(2,3)4/h5-6,9-12,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyYLFLRZWPZXHNDK-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.92
Rot. Bonds1

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

tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate (PubChem CID 19365027) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate
PubChem CID19365027
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate
SMILESCC1C=CC2CNCC2C1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-9-5-6-10-7-15-8-11(10)12(9)16-13(17)18-14(2,3)4/h5-6,9-12,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyYLFLRZWPZXHNDK-UHFFFAOYSA-N
XLogP1.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.92
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-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate (CID 19365027) is tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate is CC1C=CC2CNCC2C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
The InChIKey is YLFLRZWPZXHNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-9-5-6-10-7-15-8-11(10)12(9)16-13(17)18-14(2,3)4/h5-6,9-12,15H,7-8H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate?
tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate has a molecular weight of 252.36 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-yl)carbamate is sourced from PubChem (CID 19365027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).