(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate

C16H23NO3 — CID 116523265

IUPAC(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
SMILESCC1(C)CCC(COC(=O)CCc2cccc(N)c2)O1
InChIInChI=1S/C16H23NO3/c1-16(2)9-8-14(20-16)11-19-15(18)7-6-12-4-3-5-13(17)10-12/h3-5,10,14H,6-9,11,17H2,1-2H3
InChIKeyMCOYKIWDDUGQRW-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.70
Rot. Bonds5

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

(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate (PubChem CID 116523265) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
PubChem CID116523265
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate
SMILESCC1(C)CCC(COC(=O)CCc2cccc(N)c2)O1
InChIInChI=1S/C16H23NO3/c1-16(2)9-8-14(20-16)11-19-15(18)7-6-12-4-3-5-13(17)10-12/h3-5,10,14H,6-9,11,17H2,1-2H3
InChIKeyMCOYKIWDDUGQRW-UHFFFAOYSA-N
XLogP2.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.70
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 (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate?
The IUPAC name of (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate (CID 116523265) is (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate?
The canonical SMILES for (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate is CC1(C)CCC(COC(=O)CCc2cccc(N)c2)O1.
What is the InChIKey of (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate?
The InChIKey is MCOYKIWDDUGQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)9-8-14(20-16)11-19-15(18)7-6-12-4-3-5-13(17)10-12/h3-5,10,14H,6-9,11,17H2,1-2H3.
What are the key properties of (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate?
(5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyloxolan-2-yl)methyl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 116523265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).