oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate

C14H19NO3 — CID 54977339

IUPACoxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCC1CCOC1
InChIInChI=1S/C14H19NO3/c15-13(8-11-4-2-1-3-5-11)14(16)18-10-12-6-7-17-9-12/h1-5,12-13H,6-10,15H2/t12?,13-/m0/s1
InChIKeyMIBIWIGMGRRXDS-ABLWVSNPSA-N
MW249.31 g/mol
LogP1.14
Rot. Bonds5

About oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate

oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 54977339) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate
PubChem CID54977339
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameoxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCC1CCOC1
InChIInChI=1S/C14H19NO3/c15-13(8-11-4-2-1-3-5-11)14(16)18-10-12-6-7-17-9-12/h1-5,12-13H,6-10,15H2/t12?,13-/m0/s1
InChIKeyMIBIWIGMGRRXDS-ABLWVSNPSA-N
XLogP1.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-4-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 104902270
oxolan-3-ylmethyl (2R)-2-amino-2-phenylacetate
CID 54977387
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
oxan-4-ylmethyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 104905857
oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate
CID 104983550
oxan-4-ylmethyl 2-amino-4-phenylbutanoate
CID 114918382
oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate
CID 123348685
oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate
CID 58013229
2-amino-N-methyl-N-(oxan-4-ylmethyl)-3-phenylpropanamide
CID 53409102
(2S)-2-amino-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide
CID 119290183
2-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119331843
2-amino-N-(oxan-3-yl)-3-phenylpropanamide
CID 63361697

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate (CID 54977339) is oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCC1CCOC1.
What is the InChIKey of oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is MIBIWIGMGRRXDS-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H19NO3/c15-13(8-11-4-2-1-3-5-11)14(16)18-10-12-6-7-17-9-12/h1-5,12-13H,6-10,15H2/t12?,13-/m0/s1.
What are the key properties of oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate?
oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 249.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 54977339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).