methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate

C15H20N2O3 — CID 102705020

IUPACmethyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H20N2O3/c1-9-7-10(2)12(16)8-11(9)14(18)17-6-4-5-13(17)15(19)20-3/h7-8,13H,4-6,16H2,1-3H3
InChIKeyJFBSBOXXQCWPFW-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.66
Rot. Bonds2

About methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate

methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate (PubChem CID 102705020) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID102705020
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C15H20N2O3/c1-9-7-10(2)12(16)8-11(9)14(18)17-6-4-5-13(17)15(19)20-3/h7-8,13H,4-6,16H2,1-3H3
InChIKeyJFBSBOXXQCWPFW-UHFFFAOYSA-N
XLogP1.66
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-2,4-dimethylbenzoyl)piperidine-2-carboxamide
CID 102705184
methyl 1-(5-amino-2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103295910
methyl 1-(5-amino-2-bromo-4-fluorobenzoyl)piperidine-2-carboxylate
CID 62814561
methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
CID 43423145
methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
CID 102705142
(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210096
methyl 1-(3-amino-2,5-difluorobenzoyl)piperidine-2-carboxylate
CID 107120672
methyl (2R)-1-(5-methyl-1H-indazole-6-carbonyl)piperidine-2-carboxylate
CID 155960813
methyl 1-(2,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410121
(5-amino-2,4-dimethylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 102704877
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate (CID 102705020) is methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc(N)c(C)cc1C.
What is the InChIKey of methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is JFBSBOXXQCWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9-7-10(2)12(16)8-11(9)14(18)17-6-4-5-13(17)15(19)20-3/h7-8,13H,4-6,16H2,1-3H3.
What are the key properties of methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate?
methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 102705020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).