oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

C15H21NO4 — CID 104905857

IUPACoxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@H](Cc1ccc(O)cc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C15H21NO4/c16-14(9-11-1-3-13(17)4-2-11)15(18)20-10-12-5-7-19-8-6-12/h1-4,12,14,17H,5-10,16H2/t14-/m1/s1
InChIKeyONOSYMQUTPPQTD-CQSZACIVSA-N
MW279.34 g/mol
LogP1.23
Rot. Bonds5

About oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 104905857) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID104905857
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameoxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@H](Cc1ccc(O)cc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C15H21NO4/c16-14(9-11-1-3-13(17)4-2-11)15(18)20-10-12-5-7-19-8-6-12/h1-4,12,14,17H,5-10,16H2/t14-/m1/s1
InChIKeyONOSYMQUTPPQTD-CQSZACIVSA-N
XLogP1.23
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 104902270
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)propanamide
CID 104905171
oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate
CID 54977339
2-cyclopropylethyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 106202712
oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate
CID 104983550
oxan-4-ylmethyl 2-amino-4-phenylbutanoate
CID 114918382
2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-(oxolan-3-ylmethyl)propanamide
CID 76894991
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
oxan-4-ylmethyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774168
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
oxan-4-ylmethyl (2S)-2-amino-4-hydroxybutanoate
CID 107825386

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 104905857) is oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate is N[C@H](Cc1ccc(O)cc1)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is ONOSYMQUTPPQTD-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO4/c16-14(9-11-1-3-13(17)4-2-11)15(18)20-10-12-5-7-19-8-6-12/h1-4,12,14,17H,5-10,16H2/t14-/m1/s1.
What are the key properties of oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?
oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 104905857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).