oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate

C16H23NO3 — CID 58013229

IUPACoxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate
SMILESCNC(Cc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C16H23NO3/c1-17-15(11-13-5-3-2-4-6-13)16(18)20-12-14-7-9-19-10-8-14/h2-6,14-15,17H,7-12H2,1H3
InChIKeyJFJNFFDNNWQDFU-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.79
Rot. Bonds6

About oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate

oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate (PubChem CID 58013229) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate
PubChem CID58013229
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameoxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate
SMILESCNC(Cc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C16H23NO3/c1-17-15(11-13-5-3-2-4-6-13)16(18)20-12-14-7-9-19-10-8-14/h2-6,14-15,17H,7-12H2,1H3
InChIKeyJFJNFFDNNWQDFU-UHFFFAOYSA-N
XLogP1.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate?
The IUPAC name of oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate (CID 58013229) is oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate.
What is the SMILES notation for oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate?
The canonical SMILES for oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate is CNC(Cc1ccccc1)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate?
The InChIKey is JFJNFFDNNWQDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17-15(11-13-5-3-2-4-6-13)16(18)20-12-14-7-9-19-10-8-14/h2-6,14-15,17H,7-12H2,1H3.
What are the key properties of oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate?
oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate has a molecular weight of 277.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate is sourced from PubChem (CID 58013229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).