(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C14H18ClNO4 — CID 11877328

IUPAC(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCCCC[C@H](C(=O)O)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O
InChIInChI=1S/C14H18ClNO4/c1-2-3-4-11(14(19)20)16-12(17)9-6-5-8(15)7-10(9)13(16)18/h5,9-11H,2-4,6-7H2,1H3,(H,19,20)/t9-,10+,11-/m1/s1
InChIKeyNUKMWUWMUQVTFL-OUAUKWLOSA-N
MW299.75 g/mol
LogP2.15
Rot. Bonds5

About (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 11877328) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
PubChem CID11877328
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCCCC[C@H](C(=O)O)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O
InChIInChI=1S/C14H18ClNO4/c1-2-3-4-11(14(19)20)16-12(17)9-6-5-8(15)7-10(9)13(16)18/h5,9-11H,2-4,6-7H2,1H3,(H,19,20)/t9-,10+,11-/m1/s1
InChIKeyNUKMWUWMUQVTFL-OUAUKWLOSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid
CID 2870965
(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid
CID 11877324
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate
CID 11900566
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
CID 104962865
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
CID 2861802
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
CID 60827716
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methylacetamide
CID 7258824
5-chloro-2-[3-(4-propylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 45127943

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The IUPAC name of (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 11877328) is (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.
What is the SMILES notation for (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The canonical SMILES for (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is CCCC[C@H](C(=O)O)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The InChIKey is NUKMWUWMUQVTFL-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-3-4-11(14(19)20)16-12(17)9-6-5-8(15)7-10(9)13(16)18/h5,9-11H,2-4,6-7H2,1H3,(H,19,20)/t9-,10+,11-/m1/s1.
What are the key properties of (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 11877328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).