2-pyrrolidin-1-ylethyl 4-aminobenzoate

C13H18N2O2 — CID 10243125

IUPAC2-pyrrolidin-1-ylethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCN2CCCC2)cc1
InChIInChI=1S/C13H18N2O2/c14-12-5-3-11(4-6-12)13(16)17-10-9-15-7-1-2-8-15/h3-6H,1-2,7-10,14H2
InChIKeyUJYFPSRMBDSTIY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.52
Rot. Bonds4

About 2-pyrrolidin-1-ylethyl 4-aminobenzoate

2-pyrrolidin-1-ylethyl 4-aminobenzoate (PubChem CID 10243125) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 4-aminobenzoate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 4-aminobenzoate
PubChem CID10243125
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-pyrrolidin-1-ylethyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCN2CCCC2)cc1
InChIInChI=1S/C13H18N2O2/c14-12-5-3-11(4-6-12)13(16)17-10-9-15-7-1-2-8-15/h3-6H,1-2,7-10,14H2
InChIKeyUJYFPSRMBDSTIY-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.52
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 2-pyrrolidin-1-ylethyl 4-aminobenzoate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 4-aminobenzoate (CID 10243125) is 2-pyrrolidin-1-ylethyl 4-aminobenzoate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 4-aminobenzoate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 4-aminobenzoate is Nc1ccc(C(=O)OCCN2CCCC2)cc1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 4-aminobenzoate?
The InChIKey is UJYFPSRMBDSTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-12-5-3-11(4-6-12)13(16)17-10-9-15-7-1-2-8-15/h3-6H,1-2,7-10,14H2.
What are the key properties of 2-pyrrolidin-1-ylethyl 4-aminobenzoate?
2-pyrrolidin-1-ylethyl 4-aminobenzoate has a molecular weight of 234.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 4-aminobenzoate is sourced from PubChem (CID 10243125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).