(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate

C13H17NO4 — CID 102258181

IUPAC(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C13H17NO4/c1-9(14)12(15)18-11-7-16-13(17-8-11)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,14H2,1H3/t9-,11?,13?/m0/s1
InChIKeySPYZZGNOVXGOTR-FJJSSXBZSA-N
MW251.28 g/mol
LogP0.99
Rot. Bonds3

About (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate

(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate (PubChem CID 102258181) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
PubChem CID102258181
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C13H17NO4/c1-9(14)12(15)18-11-7-16-13(17-8-11)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,14H2,1H3/t9-,11?,13?/m0/s1
InChIKeySPYZZGNOVXGOTR-FJJSSXBZSA-N
XLogP0.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-5-oxo-5-[(2-phenyl-1,3-dioxan-5-yl)oxy]pentanoic acid
CID 91055272
(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
CID 12541251
2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
CID 19884220
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate
CID 11627526
2-phenyl-5-[6-[(2-phenyl-1,3-dioxan-5-yl)oxy]hexoxy]-1,3-dioxane
CID 59848177
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
4-phenyl-2-propan-2-yloxolane-3-carboxylic acid
CID 165476030
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate?
The IUPAC name of (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate (CID 102258181) is (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate.
What is the SMILES notation for (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate?
The canonical SMILES for (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC1COC(c2ccccc2)OC1.
What is the InChIKey of (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate?
The InChIKey is SPYZZGNOVXGOTR-FJJSSXBZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(14)12(15)18-11-7-16-13(17-8-11)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,14H2,1H3/t9-,11?,13?/m0/s1.
What are the key properties of (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate?
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate has a molecular weight of 251.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate is sourced from PubChem (CID 102258181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).