3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C13H24N2O2 — CID 546892

IUPAC3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCN(C)CC12CCCN1C(C(C)(C)C)OC2=O
InChIInChI=1S/C13H24N2O2/c1-12(2,3)10-15-8-6-7-13(15,9-14(4)5)11(16)17-10/h10H,6-9H2,1-5H3
InChIKeySOEZQFVGJNXITH-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.31
Rot. Bonds2

About 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 546892) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID546892
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCN(C)CC12CCCN1C(C(C)(C)C)OC2=O
InChIInChI=1S/C13H24N2O2/c1-12(2,3)10-15-8-6-7-13(15,9-14(4)5)11(16)17-10/h10H,6-9H2,1-5H3
InChIKeySOEZQFVGJNXITH-UHFFFAOYSA-N
XLogP1.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(tert-Butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 12860590
(3S,7aR)-3-(tert-butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 10866985
(3R,7AS)-3-(Tert-butyl)tetrahydropyrrolo[1,2-C]oxazol-1(3H)-one
CID 11052295
(3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 169193086
1-Aza-3-oxabicyclo[3.3.0]octan-4-one, 2-t-butyl-5-methyl-
CID 574448
methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 102339696
(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028166
3-tert-Butyl-7a-methyl-1-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl propionate
CID 573526
Acetic acid, 2-[3-(1,1-dimethylethyl)-1-oxoperhydropyrrolo[1,2-c][1,3]oxazol-7-yl]-, methyl ester
CID 588313
methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate
CID 11128903
methyl (3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 125508107
1H,3H-Pyrrolo[1,2-c]oxazol-1-one, 3-(1,1-dimethylethyl)tetrahydro-7a-methyl-, (3R,7aS)-
CID 146159981

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 546892) is 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CN(C)CC12CCCN1C(C(C)(C)C)OC2=O.
What is the InChIKey of 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is SOEZQFVGJNXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12(2,3)10-15-8-6-7-13(15,9-14(4)5)11(16)17-10/h10H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7a-[(dimethylamino)methyl]-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 546892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).