ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate

C15H22N2O2 — CID 82796275

IUPACethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CC(C)C(C)C2)c1
InChIInChI=1S/C15H22N2O2/c1-4-19-15(18)12-5-6-13(16)14(7-12)17-8-10(2)11(3)9-17/h5-7,10-11H,4,8-9,16H2,1-3H3
InChIKeyBGDLRNUXDUULSU-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.54
Rot. Bonds3

About ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate

ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate (PubChem CID 82796275) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
PubChem CID82796275
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2CC(C)C(C)C2)c1
InChIInChI=1S/C15H22N2O2/c1-4-19-15(18)12-5-6-13(16)14(7-12)17-8-10(2)11(3)9-17/h5-7,10-11H,4,8-9,16H2,1-3H3
InChIKeyBGDLRNUXDUULSU-UHFFFAOYSA-N
XLogP2.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.54
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

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ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate (CID 82796275) is ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N)c(N2CC(C)C(C)C2)c1.
What is the InChIKey of ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate?
The InChIKey is BGDLRNUXDUULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-19-15(18)12-5-6-13(16)14(7-12)17-8-10(2)11(3)9-17/h5-7,10-11H,4,8-9,16H2,1-3H3.
What are the key properties of ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate?
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 82796275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).