N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide

C13H21NO2 — CID 139015515

IUPACN-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(CO)CC2CCC1CC2
InChIInChI=1S/C13H21NO2/c1-2-12(16)14-8-13(9-15)7-10-3-5-11(13)6-4-10/h2,10-11,15H,1,3-9H2,(H,14,16)
InChIKeyVGXNXLRJQQSWCV-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.48
Rot. Bonds4

About N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide

N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide (PubChem CID 139015515) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide
PubChem CID139015515
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC NameN-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(CO)CC2CCC1CC2
InChIInChI=1S/C13H21NO2/c1-2-12(16)14-8-13(9-15)7-10-3-5-11(13)6-4-10/h2,10-11,15H,1,3-9H2,(H,14,16)
InChIKeyVGXNXLRJQQSWCV-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide (CID 139015515) is N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide is C=CC(=O)NCC1(CO)CC2CCC1CC2.
What is the InChIKey of N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide?
The InChIKey is VGXNXLRJQQSWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-12(16)14-8-13(9-15)7-10-3-5-11(13)6-4-10/h2,10-11,15H,1,3-9H2,(H,14,16).
What are the key properties of N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide?
N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide has a molecular weight of 223.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methyl]prop-2-enamide is sourced from PubChem (CID 139015515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).