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

C21H27BN2O5 — CID 170575074

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cc([C@]2(O)CCN(C)C2=O)on1
InChIInChI=1S/C21H27BN2O5/c1-13-7-8-14(22-28-19(2,3)20(4,5)29-22)11-15(13)16-12-17(27-23-16)21(26)9-10-24(6)18(21)25/h7-8,11-12,26H,9-10H2,1-6H3/t21-/m1/s1
InChIKeyGFGHDVDKEFHZOT-OAQYLSRUSA-N
MW398.27 g/mol
LogP2.00
Rot. Bonds3

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

(3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170575074) has the molecular formula C21H27BN2O5 and a molecular weight of 398.27 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(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)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170575074
Molecular FormulaC21H27BN2O5
Molecular Weight398.27 g/mol
Exact Mass398.20
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cc([C@]2(O)CCN(C)C2=O)on1
InChIInChI=1S/C21H27BN2O5/c1-13-7-8-14(22-28-19(2,3)20(4,5)29-22)11-15(13)16-12-17(27-23-16)21(26)9-10-24(6)18(21)25/h7-8,11-12,26H,9-10H2,1-6H3/t21-/m1/s1
InChIKeyGFGHDVDKEFHZOT-OAQYLSRUSA-N
XLogP2.00
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 163303438
3-[3-(furan-2-yl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175964612
(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
3-hydroxy-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-4-yl]pyrrolidin-2-one
CID 170575019
3-[3-(3-bromo-4-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170350588
6-[3-[5-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-methylpyridine-2-carboxamide
CID 170575200
2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-6,7-dihydro-5H-furo[3,2-c]pyridin-4-one
CID 170350937
3-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]benzamide
CID 175964567
(3R)-3-hydroxy-3-[3-[3-(1H-indol-4-yl)phenyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 175964542
6-[5-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]furan-2-yl]pyridine-2-carboxylic acid
CID 170350528
(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170413300
(3R)-3-hydroxy-3-[3-[4-methoxy-6-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170326198

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(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)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170575074) is (3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(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)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(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)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1cc([C@]2(O)CCN(C)C2=O)on1.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is GFGHDVDKEFHZOT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27BN2O5/c1-13-7-8-14(22-28-19(2,3)20(4,5)29-22)11-15(13)16-12-17(27-23-16)21(26)9-10-24(6)18(21)25/h7-8,11-12,26H,9-10H2,1-6H3/t21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(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 398.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[2-methyl-5-(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 170575074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).