[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate

C19H21N3O4 — CID 167961036

IUPAC[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C19H21N3O4/c1-12-4-5-15(20)14(8-12)19(25)26-11-17(23)13-9-16(21-10-13)18(24)22-6-2-3-7-22/h4-5,8-10,21H,2-3,6-7,11,20H2,1H3
InChIKeyRYJIPGJQEQZPFM-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.18
Rot. Bonds5

About [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate (PubChem CID 167961036) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate
PubChem CID167961036
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C19H21N3O4/c1-12-4-5-15(20)14(8-12)19(25)26-11-17(23)13-9-16(21-10-13)18(24)22-6-2-3-7-22/h4-5,8-10,21H,2-3,6-7,11,20H2,1H3
InChIKeyRYJIPGJQEQZPFM-UHFFFAOYSA-N
XLogP2.18
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate
CID 40755229
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 27236301
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 5-bromo-2-hydroxybenzoate
CID 27213584
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 4-carbamoylbenzoate
CID 31805396
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 9381176
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-chloropyridine-3-carboxylate
CID 27014703
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate
CID 27269739
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3-hydroxybenzoate
CID 40755615
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 17397369
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27265573
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 27266093
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate?
The IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate (CID 167961036) is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate?
The canonical SMILES for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1.
What is the InChIKey of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate?
The InChIKey is RYJIPGJQEQZPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-4-5-15(20)14(8-12)19(25)26-11-17(23)13-9-16(21-10-13)18(24)22-6-2-3-7-22/h4-5,8-10,21H,2-3,6-7,11,20H2,1H3.
What are the key properties of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate?
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate has a molecular weight of 355.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate is sourced from PubChem (CID 167961036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).