5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile

C14H19N3O3 — CID 142474447

IUPAC5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
SMILESC[C@H]1C(=O)N(c2noc(C(C)(C)C)c2C#N)C(O)[C@@H]1C
InChIInChI=1S/C14H19N3O3/c1-7-8(2)13(19)17(12(7)18)11-9(6-15)10(20-16-11)14(3,4)5/h7-8,12,18H,1-5H3/t7-,8-,12?/m1/s1
InChIKeyVIBKFQOZFLAFAV-OZQNEODRSA-N
MW277.32 g/mol
LogP1.78
Rot. Bonds1

About 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile

5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile (PubChem CID 142474447) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
PubChem CID142474447
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile
SMILESC[C@H]1C(=O)N(c2noc(C(C)(C)C)c2C#N)C(O)[C@@H]1C
InChIInChI=1S/C14H19N3O3/c1-7-8(2)13(19)17(12(7)18)11-9(6-15)10(20-16-11)14(3,4)5/h7-8,12,18H,1-5H3/t7-,8-,12?/m1/s1
InChIKeyVIBKFQOZFLAFAV-OZQNEODRSA-N
XLogP1.78
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-tert-butyl-1,2-oxazole-4-carbonitrile
CID 118920401
1-(5-tert-butyl-4-chloro-1,2-oxazol-3-yl)-5-hydroxy-3-methylimidazolidine-2,4-dione
CID 70499415
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one
CID 14853734
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
CID 82373257
5-hydroxy-1-iodo-3,4-dimethylpyrrolidin-2-one
CID 129106299
5-(5-hydroxy-3-methyl-2-oxoimidazolidin-1-yl)-3-methyl-1,2-oxazole-4-carbonitrile
CID 70554917
3-tert-butyl-5,7-dimethyl-[1,2]oxazolo[3,4-d]pyrimidine-4,6-dione
CID 67989890
5-amino-3-(4-hydroxypiperidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 102795780
2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile
CID 19081414
3-(4-chloro-3-methyl-5-oxo-2H-pyrrol-1-yl)-5-propan-2-yl-1,2-oxazole-4-carbonitrile
CID 118920446
4-bromo-5-tert-butyl-3-methyl-1,2-oxazole
CID 135170621
1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 10060081

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile (CID 142474447) is 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile is C[C@H]1C(=O)N(c2noc(C(C)(C)C)c2C#N)C(O)[C@@H]1C.
What is the InChIKey of 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
The InChIKey is VIBKFQOZFLAFAV-OZQNEODRSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-7-8(2)13(19)17(12(7)18)11-9(6-15)10(20-16-11)14(3,4)5/h7-8,12,18H,1-5H3/t7-,8-,12?/m1/s1.
What are the key properties of 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile?
5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile has a molecular weight of 277.32 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(3R,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 142474447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).