oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate

C13H15NO3 — CID 115342528

IUPACoxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OC2CCOC2)cc1
InChIInChI=1S/C13H15NO3/c14-11-4-1-10(2-5-11)3-6-13(15)17-12-7-8-16-9-12/h1-6,12H,7-9,14H2/b6-3+
InChIKeyDNBLLXHNQGNZJI-ZZXKWVIFSA-N
MW233.27 g/mol
LogP1.61
Rot. Bonds3

About oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate

oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate (PubChem CID 115342528) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Nameoxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate
PubChem CID115342528
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameoxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OC2CCOC2)cc1
InChIInChI=1S/C13H15NO3/c14-11-4-1-10(2-5-11)3-6-13(15)17-12-7-8-16-9-12/h1-6,12H,7-9,14H2/b6-3+
InChIKeyDNBLLXHNQGNZJI-ZZXKWVIFSA-N
XLogP1.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

oxolan-3-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 75407143
oxolan-3-yl 3-phenylprop-2-enoate
CID 162506502
(3,4-dimethylcyclohexyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342533
oxolan-3-yl 4-aminobenzoate
CID 63558656
[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
CID 90684862
oxolan-3-yl 5-aminopyridine-2-carboxylate
CID 81316831
cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342526
(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135192
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate?
The IUPAC name of oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate (CID 115342528) is oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate.
What is the SMILES notation for oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate?
The canonical SMILES for oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate is Nc1ccc(/C=C/C(=O)OC2CCOC2)cc1.
What is the InChIKey of oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate?
The InChIKey is DNBLLXHNQGNZJI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15NO3/c14-11-4-1-10(2-5-11)3-6-13(15)17-12-7-8-16-9-12/h1-6,12H,7-9,14H2/b6-3+.
What are the key properties of oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate?
oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl (E)-3-(4-aminophenyl)prop-2-enoate is sourced from PubChem (CID 115342528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).