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

C12H14ClNO4 — CID 702966

IUPACethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C12H14ClNO4/c1-2-18-10(15)6-14-11(16)8-4-3-7(13)5-9(8)12(14)17/h3,8-9H,2,4-6H2,1H3/t8-,9-/m1/s1
InChIKeyYLHGTTRHKJKCOG-RKDXNWHRSA-N
MW271.70 g/mol
LogP1.07
Rot. Bonds3

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

ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 702966) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID702966
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C12H14ClNO4/c1-2-18-10(15)6-14-11(16)8-4-3-7(13)5-9(8)12(14)17/h3,8-9H,2,4-6H2,1H3/t8-,9-/m1/s1
InChIKeyYLHGTTRHKJKCOG-RKDXNWHRSA-N
XLogP1.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

5-Chloro-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2868949
ethyl (5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate
CID 2857726
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)pentanoic acid
CID 2870962
Cambridge id 5814654
CID 2870969
Cambridge id 5814670
CID 2870977
5-Chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3238103
(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetic acid
CID 2861802
ethyl 2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanoate
CID 2870950
Ethyl 2-(5-chloro-1,3-dioxo-2,3,3A,4,7,7A-hexahydro-1H-isoindol-2-YL)hexanoate
CID 15999838
ethyl 2-(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)acetate
CID 20314880
methyl 2-(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)acetate
CID 20362931
Tert-butyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 69407641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 702966) is ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is CCOC(=O)CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O.
What is the InChIKey of ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is YLHGTTRHKJKCOG-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-18-10(15)6-14-11(16)8-4-3-7(13)5-9(8)12(14)17/h3,8-9H,2,4-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 271.70 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 702966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).