(5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate

C16H23NO4 — CID 116523238

IUPAC(5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate
SMILESCC1(C)CCC(COC(=O)CCOc2ccc(N)cc2)O1
InChIInChI=1S/C16H23NO4/c1-16(2)9-7-14(21-16)11-20-15(18)8-10-19-13-5-3-12(17)4-6-13/h3-6,14H,7-11,17H2,1-2H3
InChIKeyYRBWZSGZUOCGAV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.54
Rot. Bonds6

About (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate

(5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate (PubChem CID 116523238) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate.

Molecular Properties

Compound Name(5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate
PubChem CID116523238
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate
SMILESCC1(C)CCC(COC(=O)CCOc2ccc(N)cc2)O1
InChIInChI=1S/C16H23NO4/c1-16(2)9-7-14(21-16)11-20-15(18)8-10-19-13-5-3-12(17)4-6-13/h3-6,14H,7-11,17H2,1-2H3
InChIKeyYRBWZSGZUOCGAV-UHFFFAOYSA-N
XLogP2.54
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate?
The IUPAC name of (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate (CID 116523238) is (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate.
What is the SMILES notation for (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate?
The canonical SMILES for (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate is CC1(C)CCC(COC(=O)CCOc2ccc(N)cc2)O1.
What is the InChIKey of (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate?
The InChIKey is YRBWZSGZUOCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)9-7-14(21-16)11-20-15(18)8-10-19-13-5-3-12(17)4-6-13/h3-6,14H,7-11,17H2,1-2H3.
What are the key properties of (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate?
(5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyloxolan-2-yl)methyl 3-(4-aminophenoxy)propanoate is sourced from PubChem (CID 116523238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).