cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C13H14N2O4 — CID 7351115

IUPACcyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESN#CCOC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H14N2O4/c14-6-8-19-11(16)5-7-15-12(17)9-3-1-2-4-10(9)13(15)18/h1-2,9-10H,3-5,7-8H2/t9-,10+
InChIKeyBKGLOQPZNBJRFV-AOOOYVTPSA-N
MW262.26 g/mol
LogP0.39
Rot. Bonds4

About cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7351115) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Namecyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7351115
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namecyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESN#CCOC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H14N2O4/c14-6-8-19-11(16)5-7-15-12(17)9-3-1-2-4-10(9)13(15)18/h1-2,9-10H,3-5,7-8H2/t9-,10+
InChIKeyBKGLOQPZNBJRFV-AOOOYVTPSA-N
XLogP0.39
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351116
cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794372
(4-cyanophenyl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351099
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 4558285
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809413
(3-cyano-4-imino-2-oxopentyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7809414
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350792
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644691
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351064
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644687
[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8961360
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2047047

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7351115) is cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is N#CCOC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is BKGLOQPZNBJRFV-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-6-8-19-11(16)5-7-15-12(17)9-3-1-2-4-10(9)13(15)18/h1-2,9-10H,3-5,7-8H2/t9-,10+.
What are the key properties of cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 262.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7351115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).