tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate

C18H24O5Se — CID 11069381

IUPACtert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate
SMILESC[C@@H]1COC(=O)O[C@H]1[C@@](C)([Se]c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O5Se/c1-12-11-21-16(20)22-14(12)18(5,15(19)23-17(2,3)4)24-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3/t12-,14-,18-/m1/s1
InChIKeyMSLPCXBGCWOOBN-RVZJWNSFSA-N
MW399.35 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate

tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate (PubChem CID 11069381) has the molecular formula C18H24O5Se and a molecular weight of 399.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate
PubChem CID11069381
Molecular FormulaC18H24O5Se
Molecular Weight399.35 g/mol
Exact Mass400.08
IUPAC Nametert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate
SMILESC[C@@H]1COC(=O)O[C@H]1[C@@](C)([Se]c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O5Se/c1-12-11-21-16(20)22-14(12)18(5,15(19)23-17(2,3)4)24-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3/t12-,14-,18-/m1/s1
InChIKeyMSLPCXBGCWOOBN-RVZJWNSFSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
2,2-dimethylpropanoic acid;4-methyl-1,3-dioxolan-2-one
CID 158234660
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
4-methyl-1,3-dioxolan-2-one;oxalic acid
CID 159173945
tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate
CID 66339440
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
tert-butyl 1,3-benzodioxole-2-carboxylate
CID 175730772
tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 11035659
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate (CID 11069381) is tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate is C[C@@H]1COC(=O)O[C@H]1[C@@](C)([Se]c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate?
The InChIKey is MSLPCXBGCWOOBN-RVZJWNSFSA-N. The full InChI is InChI=1S/C18H24O5Se/c1-12-11-21-16(20)22-14(12)18(5,15(19)23-17(2,3)4)24-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3/t12-,14-,18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate?
tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate has a molecular weight of 399.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4R,5R)-5-methyl-2-oxo-1,3-dioxan-4-yl]-2-phenylselanylpropanoate is sourced from PubChem (CID 11069381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).