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

C14H24N2O2 — CID 19364974

IUPACtert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1CC=CC2CNCC21
InChIInChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10-7-15-9-12(10)11/h4-5,10-12,15H,6-9H2,1-3H3,(H,16,17)
InChIKeyWSKSWNKBMAMSRN-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.92
Rot. Bonds2

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

tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate (PubChem CID 19364974) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate
PubChem CID19364974
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1CC=CC2CNCC21
InChIInChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10-7-15-9-12(10)11/h4-5,10-12,15H,6-9H2,1-3H3,(H,16,17)
InChIKeyWSKSWNKBMAMSRN-UHFFFAOYSA-N
XLogP1.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate (CID 19364974) is tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate is CC(C)(C)OC(=O)NCC1CC=CC2CNCC21.
What is the InChIKey of tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
The InChIKey is WSKSWNKBMAMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10-7-15-9-12(10)11/h4-5,10-12,15H,6-9H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
tert-butyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate has a molecular weight of 252.36 g/mol, XLogP of 1.92, 2 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-ylmethyl)carbamate is sourced from PubChem (CID 19364974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).