[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C19H18ClFN2O5 — CID 7572072

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H18ClFN2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-11-6-7-15(21)14(20)8-11/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,24)/t10-,12-,13+/m0/s1
InChIKeyKVIVHRMCXRPIPJ-WCFLWFBJSA-N
MW408.81 g/mol
LogP2.30
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7572072) has the molecular formula C19H18ClFN2O5 and a molecular weight of 408.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7572072
Molecular FormulaC19H18ClFN2O5
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H18ClFN2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-11-6-7-15(21)14(20)8-11/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,24)/t10-,12-,13+/m0/s1
InChIKeyKVIVHRMCXRPIPJ-WCFLWFBJSA-N
XLogP2.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572073
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845618
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572264
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845513
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572463
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chloro-4-fluorophenyl)-4-methylpentanamide
CID 51477710
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572260
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175739
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572511
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7572072) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is KVIVHRMCXRPIPJ-WCFLWFBJSA-N. The full InChI is InChI=1S/C19H18ClFN2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-11-6-7-15(21)14(20)8-11/h2-3,6-8,10,12-13H,4-5,9H2,1H3,(H,22,24)/t10-,12-,13+/m0/s1.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 408.81 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).