ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate

C14H20N2O2 — CID 106636876

IUPACethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)11-5-7-12(8-6-11)16-10-13-4-3-9-15-13/h5-8,13,15-16H,2-4,9-10H2,1H3
InChIKeyJKATWIZHMNFOOA-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.03
Rot. Bonds5

About ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate

ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate (PubChem CID 106636876) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
PubChem CID106636876
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)11-5-7-12(8-6-11)16-10-13-4-3-9-15-13/h5-8,13,15-16H,2-4,9-10H2,1H3
InChIKeyJKATWIZHMNFOOA-UHFFFAOYSA-N
XLogP2.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(1-piperidin-2-ylpropan-2-ylamino)benzoate
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ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
[4-(pyrrolidin-2-ylmethylamino)phenyl]urea
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ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
ethyl 4-(azepane-2-carbonylamino)benzoate
CID 64564434
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
CID 67666043
ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate
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ethyl 4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 29470932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate (CID 106636876) is ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate is CCOC(=O)c1ccc(NCC2CCCN2)cc1.
What is the InChIKey of ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate?
The InChIKey is JKATWIZHMNFOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-18-14(17)11-5-7-12(8-6-11)16-10-13-4-3-9-15-13/h5-8,13,15-16H,2-4,9-10H2,1H3.
What are the key properties of ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate?
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate is sourced from PubChem (CID 106636876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).