tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate

C12H19N3O4 — CID 162376374

IUPACtert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate
SMILESCn1cc(C2CC(O)ON2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)18-11(17)15-9(5-10(16)19-15)8-6-13-14(4)7-8/h6-7,9-10,16H,5H2,1-4H3
InChIKeyLXYRVVMLDXAIEZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.35
Rot. Bonds1

About tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate

tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate (PubChem CID 162376374) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate
PubChem CID162376374
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nametert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate
SMILESCn1cc(C2CC(O)ON2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)18-11(17)15-9(5-10(16)19-15)8-6-13-14(4)7-8/h6-7,9-10,16H,5H2,1-4H3
InChIKeyLXYRVVMLDXAIEZ-UHFFFAOYSA-N
XLogP1.35
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-5-hydroxy-3-pyrimidin-5-yl-1,2-oxazolidine-2-carboxylate
CID 162376487
tert-butyl 3-(5-fluoro-3-pyridinyl)-5-hydroxy-1,2-oxazolidine-2-carboxylate
CID 162376515
tert-butyl 2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 135342786
tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 166561621
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549
tert-butyl 2-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 51079392
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 100844062
2,2-dimethyl-1-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]propan-1-one
CID 92551768
tert-butyl 2-(4-cyclopropylpyrazol-1-yl)acetate
CID 70847647
tert-butyl 4,4-difluoro-1-methyl-3-(1-methylpyrazol-4-yl)piperidin-1-ium-1-carboxylate
CID 170236298
3,3-difluoro-2,2-dimethyl-1-[(3S)-3-(1-methylpyrazol-4-yl)-1,2-oxazolidin-2-yl]propan-1-one
CID 129188859
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
CID 158458084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate (CID 162376374) is tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate is Cn1cc(C2CC(O)ON2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate?
The InChIKey is LXYRVVMLDXAIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)18-11(17)15-9(5-10(16)19-15)8-6-13-14(4)7-8/h6-7,9-10,16H,5H2,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate?
tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-3-(1-methylpyrazol-4-yl)-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 162376374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).