tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate

C12H18N2O4 — CID 83851325

IUPACtert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
SMILESCC1c2[nH]oc(=O)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-7-9-8(10(15)18-13-9)5-6-14(7)11(16)17-12(2,3)4/h7,13H,5-6H2,1-4H3
InChIKeyQSLYUSNIMDATDY-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.82
Rot. Bonds

About tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 83851325) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
PubChem CID83851325
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nametert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
SMILESCC1c2[nH]oc(=O)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-7-9-8(10(15)18-13-9)5-6-14(7)11(16)17-12(2,3)4/h7,13H,5-6H2,1-4H3
InChIKeyQSLYUSNIMDATDY-UHFFFAOYSA-N
XLogP1.82
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-amino-7-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 83851299
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
CID 118950480
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121278958
tert-butyl (7R)-3,7-dimethyl-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 160722850
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 146285644
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate (CID 83851325) is tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate is CC1c2[nH]oc(=O)c2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is QSLYUSNIMDATDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-9-8(10(15)18-13-9)5-6-14(7)11(16)17-12(2,3)4/h7,13H,5-6H2,1-4H3.
What are the key properties of tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate?
tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 83851325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).