(3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C20H25BN2O5 — CID 177263005

IUPAC(3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILES[2H]C1([2H])N(C)C(=O)[C@](O)(c2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)no2)C1([2H])[2H]
InChIInChI=1S/C20H25BN2O5/c1-18(2)19(3,4)28-21(27-18)14-8-6-7-13(11-14)15-12-16(26-22-15)20(25)9-10-23(5)17(20)24/h6-8,11-12,25H,9-10H2,1-5H3/t20-/m1/s1/i9D2,10D2
InChIKeyNYJMWDUFPXTUKW-NLTXWSMSSA-N
MW388.27 g/mol
LogP1.69
Rot. Bonds3

About (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 177263005) has the molecular formula C20H25BN2O5 and a molecular weight of 388.27 g/mol. Its IUPAC name is (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID177263005
Molecular FormulaC20H25BN2O5
Molecular Weight388.27 g/mol
Exact Mass388.21
IUPAC Name(3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILES[2H]C1([2H])N(C)C(=O)[C@](O)(c2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)no2)C1([2H])[2H]
InChIInChI=1S/C20H25BN2O5/c1-18(2)19(3,4)28-21(27-18)14-8-6-7-13(11-14)15-12-16(26-22-15)20(25)9-10-23(5)17(20)24/h6-8,11-12,25H,9-10H2,1-5H3/t20-/m1/s1/i9D2,10D2
InChIKeyNYJMWDUFPXTUKW-NLTXWSMSSA-N
XLogP1.69
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 177263005) is (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is [2H]C1([2H])N(C)C(=O)[C@](O)(c2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)no2)C1([2H])[2H].
What is the InChIKey of (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is NYJMWDUFPXTUKW-NLTXWSMSSA-N. The full InChI is InChI=1S/C20H25BN2O5/c1-18(2)19(3,4)28-21(27-18)14-8-6-7-13(11-14)15-12-16(26-22-15)20(25)9-10-23(5)17(20)24/h6-8,11-12,25H,9-10H2,1-5H3/t20-/m1/s1/i9D2,10D2.
What are the key properties of (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 388.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,5,5-tetradeuterio-3-hydroxy-1-methyl-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 177263005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).