oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate

C15H21NO3 — CID 104902270

IUPACoxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
SMILESN[C@H](Cc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C15H21NO3/c16-14(10-12-4-2-1-3-5-12)15(17)19-11-13-6-8-18-9-7-13/h1-5,13-14H,6-11,16H2/t14-/m1/s1
InChIKeyCBXQORUSLRORON-CQSZACIVSA-N
MW263.34 g/mol
LogP1.53
Rot. Bonds5

About oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate

oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate (PubChem CID 104902270) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
PubChem CID104902270
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameoxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
SMILESN[C@H](Cc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C15H21NO3/c16-14(10-12-4-2-1-3-5-12)15(17)19-11-13-6-8-18-9-7-13/h1-5,13-14H,6-11,16H2/t14-/m1/s1
InChIKeyCBXQORUSLRORON-CQSZACIVSA-N
XLogP1.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate?
The IUPAC name of oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate (CID 104902270) is oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate.
What is the SMILES notation for oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate?
The canonical SMILES for oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate is N[C@H](Cc1ccccc1)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate?
The InChIKey is CBXQORUSLRORON-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO3/c16-14(10-12-4-2-1-3-5-12)15(17)19-11-13-6-8-18-9-7-13/h1-5,13-14H,6-11,16H2/t14-/m1/s1.
What are the key properties of oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate?
oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 104902270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).