tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate

C11H18N2O4 — CID 67346906

IUPACtert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@H]2CCNC[C@H]21
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-7-6-12-5-4-8(7)16-9(13)14/h7-8,12H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyOMVBFFMNVYFVKO-SFYZADRCSA-N
MW242.27 g/mol
LogP1.10
Rot. Bonds

About tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate

tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 67346906) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
PubChem CID67346906
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nametert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@H]2CCNC[C@H]21
InChIInChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-7-6-12-5-4-8(7)16-9(13)14/h7-8,12H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyOMVBFFMNVYFVKO-SFYZADRCSA-N
XLogP1.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl (3aS,6aS)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 11492323
tert-butyl (3aR,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 102263587
tert-butyl (3aS,6aS)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 50900026
tert-butyl 8-oxa-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 67354905
tert-butyl (3aR,6R,6aR)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
CID 70644066
tert-butyl 3,8-diazabicyclo[4.2.0]octane-8-carboxylate;2,2,2-trifluoroacetic acid
CID 167994543
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (CID 67346906) is tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)O[C@H]2CCNC[C@H]21.
What is the InChIKey of tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is OMVBFFMNVYFVKO-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-11(2,3)17-10(15)13-7-6-12-5-4-8(7)16-9(13)14/h7-8,12H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 67346906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).