[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid

C13H21BN2O4 — CID 162268214

IUPAC[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(B(C)O)c2=O)C[C@@H]1C
InChIInChI=1S/C13H21BN2O4/c1-5-10-8(2)6-11(20-10)15-7-9(3)12(17)16(13(15)18)14(4)19/h7-8,10-11,19H,5-6H2,1-4H3/t8-,10+,11+/m0/s1
InChIKeyGVBPACYWQLLZKD-JMJZKYOTSA-N
MW280.13 g/mol
LogP0.61
Rot. Bonds3

About [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid

[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid (PubChem CID 162268214) has the molecular formula C13H21BN2O4 and a molecular weight of 280.13 g/mol. Its IUPAC name is [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid
PubChem CID162268214
Molecular FormulaC13H21BN2O4
Molecular Weight280.13 g/mol
Exact Mass280.16
IUPAC Name[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)n(B(C)O)c2=O)C[C@@H]1C
InChIInChI=1S/C13H21BN2O4/c1-5-10-8(2)6-11(20-10)15-7-9(3)12(17)16(13(15)18)14(4)19/h7-8,10-11,19H,5-6H2,1-4H3/t8-,10+,11+/m0/s1
InChIKeyGVBPACYWQLLZKD-JMJZKYOTSA-N
XLogP0.61
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760587
(2S,3R,5S)-5-chloro-2-ethyl-3-methyloxolane;1-[(2S,4R,5S)-5-ethyl-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 158590452
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 121007446
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
4-amino-1-[(4S,5R)-5-ethyl-4-methyloxolan-2-yl]-1,3,5-triazin-2-one
CID 59475669
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
CID 174389603
1-[(2R,5S)-4-amino-5-(ethoxymethyl)oxolan-2-yl]-3-ethyl-5-methylpyrimidine-2,4-dione
CID 138644303
1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5S)-2-ethyl-5-propyloxolan-3-ol
CID 160597133
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,3R,5S)-2-ethyl-5-propyloxolan-3-ol
CID 160597134
1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 58520496

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid?
The IUPAC name of [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid (CID 162268214) is [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid.
What is the SMILES notation for [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid?
The canonical SMILES for [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid is CC[C@H]1O[C@@H](n2cc(C)c(=O)n(B(C)O)c2=O)C[C@@H]1C.
What is the InChIKey of [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid?
The InChIKey is GVBPACYWQLLZKD-JMJZKYOTSA-N. The full InChI is InChI=1S/C13H21BN2O4/c1-5-10-8(2)6-11(20-10)15-7-9(3)12(17)16(13(15)18)14(4)19/h7-8,10-11,19H,5-6H2,1-4H3/t8-,10+,11+/m0/s1.
What are the key properties of [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid?
[3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid has a molecular weight of 280.13 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-methylborinic acid is sourced from PubChem (CID 162268214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).