5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

C13H17ClN2O5 — CID 165438867

IUPAC5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)OCCl)c2C1
InChIInChI=1S/C13H17ClN2O5/c1-13(2,3)20-12(18)16-5-4-9-8(6-16)10(15-21-9)11(17)19-7-14/h4-7H2,1-3H3
InChIKeyPKUCUAGAEJRYIF-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.32
Rot. Bonds2

About 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (PubChem CID 165438867) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
PubChem CID165438867
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)OCCl)c2C1
InChIInChI=1S/C13H17ClN2O5/c1-13(2,3)20-12(18)16-5-4-9-8(6-16)10(15-21-9)11(17)19-7-14/h4-7H2,1-3H3
InChIKeyPKUCUAGAEJRYIF-UHFFFAOYSA-N
XLogP2.32
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-formyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
CID 83866825
tert-butyl 3-methoxy-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 162360762
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 112532532
tert-butyl 3-(methylaminomethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
CID 83866764
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 58879203
tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135152108
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 3-amino-5,6-dihydropyrrolo[2,3-d][1,2]oxazole-4-carboxylate
CID 82391666

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (CID 165438867) is 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is CC(C)(C)OC(=O)N1CCc2onc(C(=O)OCCl)c2C1.
What is the InChIKey of 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The InChIKey is PKUCUAGAEJRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-13(2,3)20-12(18)16-5-4-9-8(6-16)10(15-21-9)11(17)19-7-14/h4-7H2,1-3H3.
What are the key properties of 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate has a molecular weight of 316.74 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 165438867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).