methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate

C22H21N3O5 — CID 25337602

IUPACmethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21N3O5/c1-30-22(29)14-8-9-18(24-10-4-5-11-24)17(12-14)23-19(26)13-25-20(27)15-6-2-3-7-16(15)21(25)28/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,23,26)
InChIKeyZUPCNUXWAJGFAL-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.31
Rot. Bonds5

About methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 25337602) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID25337602
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21N3O5/c1-30-22(29)14-8-9-18(24-10-4-5-11-24)17(12-14)23-19(26)13-25-20(27)15-6-2-3-7-16(15)21(25)28/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,23,26)
InChIKeyZUPCNUXWAJGFAL-UHFFFAOYSA-N
XLogP2.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110361923
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
CID 1301297
3-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55909801
3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 51631214
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614233
methyl 4-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]-3-methylbenzoate
CID 36930835
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 46515110
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-piperidin-1-ylbenzamide
CID 24675991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate (CID 25337602) is methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is ZUPCNUXWAJGFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-30-22(29)14-8-9-18(24-10-4-5-11-24)17(12-14)23-19(26)13-25-20(27)15-6-2-3-7-16(15)21(25)28/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,23,26).
What are the key properties of methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 407.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 25337602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).