[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C20H21ClN2O6 — CID 11924844

IUPAC[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl
InChIInChI=1S/C20H21ClN2O6/c1-11(18(25)22-12-7-8-16(28-2)15(21)9-12)29-17(24)10-23-19(26)13-5-3-4-6-14(13)20(23)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,22,25)/t11-,13-,14-/m0/s1
InChIKeyHFCFVRURZDCHLD-UBHSHLNASA-N
MW420.85 g/mol
LogP2.17
Rot. Bonds6

About [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 11924844) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID11924844
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl
InChIInChI=1S/C20H21ClN2O6/c1-11(18(25)22-12-7-8-16(28-2)15(21)9-12)29-17(24)10-23-19(26)13-5-3-4-6-14(13)20(23)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,22,25)/t11-,13-,14-/m0/s1
InChIKeyHFCFVRURZDCHLD-UBHSHLNASA-N
XLogP2.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924816
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928074
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928553
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11918569
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924797
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11899160
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 31429216
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8947902
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928551
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924280

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 11924844) is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl.
What is the InChIKey of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is HFCFVRURZDCHLD-UBHSHLNASA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-11(18(25)22-12-7-8-16(28-2)15(21)9-12)29-17(24)10-23-19(26)13-5-3-4-6-14(13)20(23)27/h3-4,7-9,11,13-14H,5-6,10H2,1-2H3,(H,22,25)/t11-,13-,14-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 420.85 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 11924844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).