ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate

C12H19NO3 — CID 12792764

IUPACethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate
SMILESCCOC(=O)NC1C2C=CC(CC2)C1CO
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)13-11-9-5-3-8(4-6-9)10(11)7-14/h3,5,8-11,14H,2,4,6-7H2,1H3,(H,13,15)
InChIKeyIFIKTVLMCKVSLL-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.31
Rot. Bonds3

About ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate

ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate (PubChem CID 12792764) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate
PubChem CID12792764
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate
SMILESCCOC(=O)NC1C2C=CC(CC2)C1CO
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)13-11-9-5-3-8(4-6-9)10(11)7-14/h3,5,8-11,14H,2,4,6-7H2,1H3,(H,13,15)
InChIKeyIFIKTVLMCKVSLL-UHFFFAOYSA-N
XLogP1.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.31
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-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate?
The IUPAC name of ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate (CID 12792764) is ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate.
What is the SMILES notation for ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate?
The canonical SMILES for ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate is CCOC(=O)NC1C2C=CC(CC2)C1CO.
What is the InChIKey of ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate?
The InChIKey is IFIKTVLMCKVSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-12(15)13-11-9-5-3-8(4-6-9)10(11)7-14/h3,5,8-11,14H,2,4,6-7H2,1H3,(H,13,15).
What are the key properties of ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate?
ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate has a molecular weight of 225.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(hydroxymethyl)-2-bicyclo[2.2.2]oct-5-enyl]carbamate is sourced from PubChem (CID 12792764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).