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

C21H25NO4 — CID 1240896

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H25NO4/c1-12(22-17(23)14-7-5-6-8-15(14)18(22)24)19(25)26-16-11-13-9-10-21(16,4)20(13,2)3/h5-8,12-13,16H,9-11H2,1-4H3/t12-,13-,16+,21+/m0/s1
InChIKeyVFIYZLKIHQRHBP-FZRIWPFWSA-N
MW355.43 g/mol
LogP3.43
Rot. Bonds3

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

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1240896) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID1240896
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H25NO4/c1-12(22-17(23)14-7-5-6-8-15(14)18(22)24)19(25)26-16-11-13-9-10-21(16,4)20(13,2)3/h5-8,12-13,16H,9-11H2,1-4H3/t12-,13-,16+,21+/m0/s1
InChIKeyVFIYZLKIHQRHBP-FZRIWPFWSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]acetate
CID 44311124
Ethyl 2-(1,3-dioxoisoindolin-2-yl)-2-phenylacetate
CID 243044
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 122178477
Methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate
CID 102201806
(5-Methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2925732
Ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3103008
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 66720469
cyclohexyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 747100
Ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 11231567
Ethyl 3-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 11290015
Ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylhexanoate
CID 11312722

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 1240896) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[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] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is VFIYZLKIHQRHBP-FZRIWPFWSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12(22-17(23)14-7-5-6-8-15(14)18(22)24)19(25)26-16-11-13-9-10-21(16,4)20(13,2)3/h5-8,12-13,16H,9-11H2,1-4H3/t12-,13-,16+,21+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 355.43 g/mol, XLogP of 3.43, 3 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] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1240896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).