[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H25NO4 — CID 51730299

IUPAC[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2cccc(N3C(=O)CCC3=O)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C21H25NO4/c1-12-16-10-14(21(16,2)3)11-17(12)26-20(25)13-5-4-6-15(9-13)22-18(23)7-8-19(22)24/h4-6,9,12,14,16-17H,7-8,10-11H2,1-3H3/t12-,14+,16-,17+/m1/s1
InChIKeyIGPLREQKGCQVKF-UOJCXKCYSA-N
MW355.43 g/mol
LogP3.57
Rot. Bonds3

About [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 51730299) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID51730299
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2cccc(N3C(=O)CCC3=O)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C21H25NO4/c1-12-16-10-14(21(16,2)3)11-17(12)26-20(25)13-5-4-6-15(9-13)22-18(23)7-8-19(22)24/h4-6,9,12,14,16-17H,7-8,10-11H2,1-3H3/t12-,14+,16-,17+/m1/s1
InChIKeyIGPLREQKGCQVKF-UOJCXKCYSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 51730299) is [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@H]1[C@@H](OC(=O)c2cccc(N3C(=O)CCC3=O)c2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is IGPLREQKGCQVKF-UOJCXKCYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12-16-10-14(21(16,2)3)11-17(12)26-20(25)13-5-4-6-15(9-13)22-18(23)7-8-19(22)24/h4-6,9,12,14,16-17H,7-8,10-11H2,1-3H3/t12-,14+,16-,17+/m1/s1.
What are the key properties of [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 355.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 51730299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).