(1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C18H19NO4 — CID 7810349

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO4/c20-16(9-13-8-11-5-6-12(13)7-11)23-10-19-17(21)14-3-1-2-4-15(14)18(19)22/h1-4,11-13H,5-10H2/t11-,12-,13-/m0/s1
InChIKeyJWYKJTODDJOYSZ-AVGNSLFASA-N
MW313.35 g/mol
LogP2.61
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

(1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 7810349) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID7810349
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO4/c20-16(9-13-8-11-5-6-12(13)7-11)23-10-19-17(21)14-3-1-2-4-15(14)18(19)22/h1-4,11-13H,5-10H2/t11-,12-,13-/m0/s1
InChIKeyJWYKJTODDJOYSZ-AVGNSLFASA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.61
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

(1,3-dioxoisoindol-2-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916756
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556654
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4814618
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3281750
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 71902187
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556751
[2-(2-bromoanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556753
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 7810349) is (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is JWYKJTODDJOYSZ-AVGNSLFASA-N. The full InChI is InChI=1S/C18H19NO4/c20-16(9-13-8-11-5-6-12(13)7-11)23-10-19-17(21)14-3-1-2-4-15(14)18(19)22/h1-4,11-13H,5-10H2/t11-,12-,13-/m0/s1.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 313.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 7810349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).