1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

C9H13NO3 — CID 25194089

IUPAC1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILES[C-]#[N+][C@@H](C)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H13NO3/c1-7(10-3)9-11-4-8(2,5-12-9)6-13-9/h7H,4-6H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyWMRMBPNNZSKPDO-UEJVZZJDSA-N
MW183.21 g/mol
LogP1.03
Rot. Bonds1

About 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 25194089) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID25194089
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILES[C-]#[N+][C@@H](C)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H13NO3/c1-7(10-3)9-11-4-8(2,5-12-9)6-13-9/h7H,4-6H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyWMRMBPNNZSKPDO-UEJVZZJDSA-N
XLogP1.03
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 25194089) is 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is [C-]#[N+][C@@H](C)C12OCC(C)(CO1)CO2.
What is the InChIKey of 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is WMRMBPNNZSKPDO-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(10-3)9-11-4-8(2,5-12-9)6-13-9/h7H,4-6H2,1-2H3/t7-,8?,9?/m0/s1.
What are the key properties of 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 183.21 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 25194089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).