oxetan-3-yl 4-(2-aminoethyl)benzoate

C12H15NO3 — CID 102606652

IUPACoxetan-3-yl 4-(2-aminoethyl)benzoate
SMILESNCCc1ccc(C(=O)OC2COC2)cc1
InChIInChI=1S/C12H15NO3/c13-6-5-9-1-3-10(4-2-9)12(14)16-11-7-15-8-11/h1-4,11H,5-8,13H2
InChIKeyJDLHCBSVTYEULT-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.74
Rot. Bonds4

About oxetan-3-yl 4-(2-aminoethyl)benzoate

oxetan-3-yl 4-(2-aminoethyl)benzoate (PubChem CID 102606652) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is oxetan-3-yl 4-(2-aminoethyl)benzoate.

Molecular Properties

Compound Nameoxetan-3-yl 4-(2-aminoethyl)benzoate
PubChem CID102606652
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameoxetan-3-yl 4-(2-aminoethyl)benzoate
SMILESNCCc1ccc(C(=O)OC2COC2)cc1
InChIInChI=1S/C12H15NO3/c13-6-5-9-1-3-10(4-2-9)12(14)16-11-7-15-8-11/h1-4,11H,5-8,13H2
InChIKeyJDLHCBSVTYEULT-UHFFFAOYSA-N
XLogP0.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate
CID 64747289
oxetan-3-yl 3-amino-4-fluorobenzoate
CID 115669798
oxolan-3-yl 4-aminobenzoate
CID 63558656
cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
cyclohexylmethyl 4-(2-aminoethyl)benzoate
CID 55068002
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
oxetan-3-yl 1H-pyrrole-3-carboxylate
CID 159484970
[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone
CID 107138390
4-(2-aminoethyl)-N-cyclopentyloxybenzamide
CID 83235858
(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
CID 114341431

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-(2-aminoethyl)benzoate?
The IUPAC name of oxetan-3-yl 4-(2-aminoethyl)benzoate (CID 102606652) is oxetan-3-yl 4-(2-aminoethyl)benzoate.
What is the SMILES notation for oxetan-3-yl 4-(2-aminoethyl)benzoate?
The canonical SMILES for oxetan-3-yl 4-(2-aminoethyl)benzoate is NCCc1ccc(C(=O)OC2COC2)cc1.
What is the InChIKey of oxetan-3-yl 4-(2-aminoethyl)benzoate?
The InChIKey is JDLHCBSVTYEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-6-5-9-1-3-10(4-2-9)12(14)16-11-7-15-8-11/h1-4,11H,5-8,13H2.
What are the key properties of oxetan-3-yl 4-(2-aminoethyl)benzoate?
oxetan-3-yl 4-(2-aminoethyl)benzoate has a molecular weight of 221.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-(2-aminoethyl)benzoate is sourced from PubChem (CID 102606652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).