(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C19H18N2O4 — CID 124831099

IUPAC(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H18N2O4/c1-12(19(24)25-11-14-6-4-5-13(9-14)10-20)21-17(22)15-7-2-3-8-16(15)18(21)23/h2-6,9,12,15-16H,7-8,11H2,1H3/t12-,15-,16-/m1/s1
InChIKeyMKCYUVHBOYVYCB-DAXOMENPSA-N
MW338.36 g/mol
LogP1.94
Rot. Bonds4

About (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 124831099) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID124831099
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H18N2O4/c1-12(19(24)25-11-14-6-4-5-13(9-14)10-20)21-17(22)15-7-2-3-8-16(15)18(21)23/h2-6,9,12,15-16H,7-8,11H2,1H3/t12-,15-,16-/m1/s1
InChIKeyMKCYUVHBOYVYCB-DAXOMENPSA-N
XLogP1.94
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.94
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

(3-cyanophenyl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24650143
[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513192
(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513857
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11908738
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845935
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572548
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 124831099) is (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is MKCYUVHBOYVYCB-DAXOMENPSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(19(24)25-11-14-6-4-5-13(9-14)10-20)21-17(22)15-7-2-3-8-16(15)18(21)23/h2-6,9,12,15-16H,7-8,11H2,1H3/t12-,15-,16-/m1/s1.
What are the key properties of (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 338.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 124831099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).