ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate

C14H20N2O2 — CID 115544087

IUPACethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCC2C)c1N
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)11-7-4-8-12(13(11)15)16-9-5-6-10(16)2/h4,7-8,10H,3,5-6,9,15H2,1-2H3
InChIKeyRROZPQYKYTWBFP-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.43
Rot. Bonds3

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

ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate (PubChem CID 115544087) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
PubChem CID115544087
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCC2C)c1N
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)11-7-4-8-12(13(11)15)16-9-5-6-10(16)2/h4,7-8,10H,3,5-6,9,15H2,1-2H3
InChIKeyRROZPQYKYTWBFP-UHFFFAOYSA-N
XLogP2.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.43
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

2-amino-3-(2-methylpyrrolidin-1-yl)benzoic acid
CID 115544084
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272
ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate
CID 113333028
2-amino-3-(2-methylazepan-1-yl)benzamide
CID 113333036
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
CID 115546129
ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 114539655
ethyl 2-amino-3-(2,6-dimethylthiomorpholin-4-yl)benzoate
CID 115546254
ethyl 2-amino-3-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 115545734
ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
CID 118695790
ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
CID 115546701
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate (CID 115544087) is ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate is CCOC(=O)c1cccc(N2CCCC2C)c1N.
What is the InChIKey of ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate?
The InChIKey is RROZPQYKYTWBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)11-7-4-8-12(13(11)15)16-9-5-6-10(16)2/h4,7-8,10H,3,5-6,9,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate?
ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 115544087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).