2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate

C18H18ClNO4 — CID 98125857

IUPAC2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O
InChIInChI=1S/C18H18ClNO4/c19-13-6-7-14-15(11-13)18(23)20(17(14)22)8-9-24-16(21)10-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2/t14-,15-/m0/s1
InChIKeyXPUWFXJDOMWHCL-GJZGRUSLSA-N
MW347.80 g/mol
LogP2.29
Rot. Bonds5

About 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate

2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate (PubChem CID 98125857) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate.

Molecular Properties

Compound Name2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate
PubChem CID98125857
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O
InChIInChI=1S/C18H18ClNO4/c19-13-6-7-14-15(11-13)18(23)20(17(14)22)8-9-24-16(21)10-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2/t14-,15-/m0/s1
InChIKeyXPUWFXJDOMWHCL-GJZGRUSLSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.29
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

(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
(3aR,7aR)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701536
2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 2-phenylacetate
CID 1001987
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
CID 2861802
(3aR,7aS)-5-chloro-2-(4-hydroxybutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7006324
ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 702966
3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-hydroxyphenyl)propanamide
CID 3236089
(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98138120
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7121376
5-chloro-2-[2-(dimethylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 126476507

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate?
The IUPAC name of 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate (CID 98125857) is 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate.
What is the SMILES notation for 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate?
The canonical SMILES for 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate is O=C(Cc1ccccc1)OCCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate?
The InChIKey is XPUWFXJDOMWHCL-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H18ClNO4/c19-13-6-7-14-15(11-13)18(23)20(17(14)22)8-9-24-16(21)10-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2/t14-,15-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate?
2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate has a molecular weight of 347.80 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2-phenylacetate is sourced from PubChem (CID 98125857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).