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

C23H29NO4 — CID 10022856

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate
SMILESCCC[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H29NO4/c1-5-8-17(24-19(25)15-9-6-7-10-16(15)20(24)26)21(27)28-18-13-14-11-12-23(18,4)22(14,2)3/h6-7,9-10,14,17-18H,5,8,11-13H2,1-4H3/t14-,17-,18+,23+/m0/s1
InChIKeySSNHICHHJKGBRM-BQIAWBRTSA-N
MW383.49 g/mol
LogP4.21
Rot. Bonds5

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

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 10022856) has the molecular formula C23H29NO4 and a molecular weight of 383.49 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)pentanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate
PubChem CID10022856
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate
SMILESCCC[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H29NO4/c1-5-8-17(24-19(25)15-9-6-7-10-16(15)20(24)26)21(27)28-18-13-14-11-12-23(18,4)22(14,2)3/h6-7,9-10,14,17-18H,5,8,11-13H2,1-4H3/t14-,17-,18+,23+/m0/s1
InChIKeySSNHICHHJKGBRM-BQIAWBRTSA-N
XLogP4.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.21
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 [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate (CID 10022856) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate.
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)pentanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate is CCC[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)pentanoate?
The InChIKey is SSNHICHHJKGBRM-BQIAWBRTSA-N. The full InChI is InChI=1S/C23H29NO4/c1-5-8-17(24-19(25)15-9-6-7-10-16(15)20(24)26)21(27)28-18-13-14-11-12-23(18,4)22(14,2)3/h6-7,9-10,14,17-18H,5,8,11-13H2,1-4H3/t14-,17-,18+,23+/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)pentanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 383.49 g/mol, XLogP of 4.21, 5 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)pentanoate is sourced from PubChem (CID 10022856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).