(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C19H21NO5 — CID 2667017

IUPAC(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCC(=O)c1ccc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C19H21NO5/c1-12(21)13-6-8-14(9-7-13)25-17(22)10-11-20-18(23)15-4-2-3-5-16(15)19(20)24/h6-9,15-16H,2-5,10-11H2,1H3/t15-,16+
InChIKeyNLXAJLSCHAGWBN-IYBDPMFKSA-N
MW343.38 g/mol
LogP2.36
Rot. Bonds5

About (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 2667017) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID2667017
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCC(=O)c1ccc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C19H21NO5/c1-12(21)13-6-8-14(9-7-13)25-17(22)10-11-20-18(23)15-4-2-3-5-16(15)19(20)24/h6-9,15-16H,2-5,10-11H2,1H3/t15-,16+
InChIKeyNLXAJLSCHAGWBN-IYBDPMFKSA-N
XLogP2.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
(3-methylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8764842
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
(4-acetylphenyl) 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 8763755
(2-methoxy-4-methylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8862828
methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
CID 8840326
(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8879999
(2-bromophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8753195
methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate
CID 7635333
4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate
CID 91700875
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
(4-chloro-2,6-dimethylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8914044

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 2667017) is (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is CC(=O)c1ccc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is NLXAJLSCHAGWBN-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12(21)13-6-8-14(9-7-13)25-17(22)10-11-20-18(23)15-4-2-3-5-16(15)19(20)24/h6-9,15-16H,2-5,10-11H2,1H3/t15-,16+.
What are the key properties of (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 343.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 2667017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).