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

C12H20N2O2 — CID 19364975

IUPACethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate
SMILESCCOC(=O)NCC1CC=CC2CNCC21
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)14-7-10-5-3-4-9-6-13-8-11(9)10/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)
InChIKeyGUWQRCDGGPCHAM-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.14
Rot. Bonds3

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

ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate (PubChem CID 19364975) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate
PubChem CID19364975
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate
SMILESCCOC(=O)NCC1CC=CC2CNCC21
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)14-7-10-5-3-4-9-6-13-8-11(9)10/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)
InChIKeyGUWQRCDGGPCHAM-UHFFFAOYSA-N
XLogP1.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.14
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 ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
The IUPAC name of ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate (CID 19364975) is ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate.
What is the SMILES notation for ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
The canonical SMILES for ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate is CCOC(=O)NCC1CC=CC2CNCC21.
What is the InChIKey of ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
The InChIKey is GUWQRCDGGPCHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-16-12(15)14-7-10-5-3-4-9-6-13-8-11(9)10/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15).
What are the key properties of ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate?
ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate has a molecular weight of 224.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethyl)carbamate is sourced from PubChem (CID 19364975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).