[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate

C22H27NO4 — CID 10474256

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H27NO4/c1-5-16(23-18(24)14-8-6-7-9-15(14)19(23)25)20(26)27-17-12-13-10-11-22(17,4)21(13,2)3/h6-9,13,16-17H,5,10-12H2,1-4H3/t13-,16+,17+,22+/m0/s1
InChIKeyIKNCAMFNUJMLIM-OFAHOWDGSA-N
MW369.46 g/mol
LogP3.82
Rot. Bonds4

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 10474256) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID10474256
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H27NO4/c1-5-16(23-18(24)14-8-6-7-9-15(14)19(23)25)20(26)27-17-12-13-10-11-22(17,4)21(13,2)3/h6-9,13,16-17H,5,10-12H2,1-4H3/t13-,16+,17+,22+/m0/s1
InChIKeyIKNCAMFNUJMLIM-OFAHOWDGSA-N
XLogP3.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate 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 [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate (CID 10474256) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate is CC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is IKNCAMFNUJMLIM-OFAHOWDGSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-16(23-18(24)14-8-6-7-9-15(14)19(23)25)20(26)27-17-12-13-10-11-22(17,4)21(13,2)3/h6-9,13,16-17H,5,10-12H2,1-4H3/t13-,16+,17+,22+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 369.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 10474256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).