methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate

C15H22N2O2 — CID 83219818

IUPACmethyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate
SMILESCCC1CCC(C)N1c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C15H22N2O2/c1-4-12-7-5-10(2)17(12)14-8-6-11(9-13(14)16)15(18)19-3/h6,8-10,12H,4-5,7,16H2,1-3H3
InChIKeyIREKAOUTTAGGCI-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.82
Rot. Bonds3

About methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate

methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate (PubChem CID 83219818) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate
PubChem CID83219818
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate
SMILESCCC1CCC(C)N1c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C15H22N2O2/c1-4-12-7-5-10(2)17(12)14-8-6-11(9-13(14)16)15(18)19-3/h6,8-10,12H,4-5,7,16H2,1-3H3
InChIKeyIREKAOUTTAGGCI-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate (CID 83219818) is methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate is CCC1CCC(C)N1c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate?
The InChIKey is IREKAOUTTAGGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-12-7-5-10(2)17(12)14-8-6-11(9-13(14)16)15(18)19-3/h6,8-10,12H,4-5,7,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate?
methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 83219818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).