3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C24H33NO4 — CID 23550624

IUPAC3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1C(C)C2CC1C(C(=O)OCCC#N)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33NO4/c1-13-14(2)19-9-18(13)20(22(26)28-5-3-4-25)21(19)23(27)29-24-10-15-6-16(11-24)8-17(7-15)12-24/h13-21H,3,5-12H2,1-2H3
InChIKeyNFOZCSNRRIIBSX-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.11
Rot. Bonds5

About 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 23550624) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID23550624
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC1C(C)C2CC1C(C(=O)OCCC#N)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33NO4/c1-13-14(2)19-9-18(13)20(22(26)28-5-3-4-25)21(19)23(27)29-24-10-15-6-16(11-24)8-17(7-15)12-24/h13-21H,3,5-12H2,1-2H3
InChIKeyNFOZCSNRRIIBSX-UHFFFAOYSA-N
XLogP4.11
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate 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 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 23550624) is 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CC1C(C)C2CC1C(C(=O)OCCC#N)C2C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is NFOZCSNRRIIBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-13-14(2)19-9-18(13)20(22(26)28-5-3-4-25)21(19)23(27)29-24-10-15-6-16(11-24)8-17(7-15)12-24/h13-21H,3,5-12H2,1-2H3.
What are the key properties of 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 399.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-adamantyl) 2-O-(2-cyanoethyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 23550624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).