(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid

C11H12ClNO4 — CID 6544688

IUPAC(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O
InChIInChI=1S/C11H12ClNO4/c1-5(11(16)17)13-9(14)7-3-2-6(12)4-8(7)10(13)15/h2,5,7-8H,3-4H2,1H3,(H,16,17)/t5-,7-,8-/m0/s1
InChIKeyWKFBUPBTMUZFDS-GEVIPFJHSA-N
MW257.67 g/mol
LogP0.98
Rot. Bonds2

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

(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid (PubChem CID 6544688) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
PubChem CID6544688
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O
InChIInChI=1S/C11H12ClNO4/c1-5(11(16)17)13-9(14)7-3-2-6(12)4-8(7)10(13)15/h2,5,7-8H,3-4H2,1H3,(H,16,17)/t5-,7-,8-/m0/s1
InChIKeyWKFBUPBTMUZFDS-GEVIPFJHSA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.98
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

(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-acetic acid
CID 303581
2-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4-methyl-pentanoic acid
CID 4992564
ethyl (5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate
CID 2857726
2-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanoic acid
CID 2770873
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)pentanoic acid
CID 2870962
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)hexanoic acid
CID 2870965
Cambridge id 5814654
CID 2870969
Cambridge id 5814670
CID 2870977
4-methyl-2-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)pentanoic acid
CID 2951065
Tetrahydrophthalimidoethanoic acid
CID 68136603
(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetic acid
CID 2861802
3-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanoic acid
CID 2870945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid (CID 6544688) is (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid is C[C@@H](C(=O)O)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid?
The InChIKey is WKFBUPBTMUZFDS-GEVIPFJHSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-5(11(16)17)13-9(14)7-3-2-6(12)4-8(7)10(13)15/h2,5,7-8H,3-4H2,1H3,(H,16,17)/t5-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid?
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid is sourced from PubChem (CID 6544688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).