(3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate

C14H23NO4 — CID 573526

IUPAC(3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate
SMILESCCC(=O)OC1CN2C(C(C)(C)C)OC(=O)C2(C)C1
InChIInChI=1S/C14H23NO4/c1-6-10(16)18-9-7-14(5)12(17)19-11(13(2,3)4)15(14)8-9/h9,11H,6-8H2,1-5H3
InChIKeyINYOGWZNCHGTQC-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.70
Rot. Bonds2

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

(3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate (PubChem CID 573526) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate.

Molecular Properties

Compound Name(3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate
PubChem CID573526
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate
SMILESCCC(=O)OC1CN2C(C(C)(C)C)OC(=O)C2(C)C1
InChIInChI=1S/C14H23NO4/c1-6-10(16)18-9-7-14(5)12(17)19-11(13(2,3)4)15(14)8-9/h9,11H,6-8H2,1-5H3
InChIKeyINYOGWZNCHGTQC-UHFFFAOYSA-N
XLogP1.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
Methyl 2-fluoro-6-methoxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 164568823
1-Aza-3-oxabicyclo[3.3.0]octan-4-one, 2-t-butyl-5-methyl-
CID 574448
(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028166
(2R,7AS)-Isopropyl 2-fluorohexahydro-1H-pyrrolizine-7A-carboxylate
CID 176544836
3-t-Butyl-7a-dimethylaminomethyltetrahydr-pyrrolo[1,2-c]oxazol-1-one
CID 546892
3-tert-Butyl-7a-(1-hydroxy-1-methylethyl)-1-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl 3-hydroxy-3-methylbutanoate
CID 548165
Pyrrolo[1,2-c]oxazol-1(3H)-one, tetrahydro 7a-acetyl-3-(1,1-dimethylethyl)-
CID 579924
Acetic acid, 2-[3-(1,1-dimethylethyl)-1-oxoperhydropyrrolo[1,2-c][1,3]oxazol-7-yl]-, methyl ester
CID 588313
methyl (3R,7S,7aR)-7-acetyloxy-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11033885

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate?
The IUPAC name of (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate (CID 573526) is (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate.
What is the SMILES notation for (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate?
The canonical SMILES for (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate is CCC(=O)OC1CN2C(C(C)(C)C)OC(=O)C2(C)C1.
What is the InChIKey of (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate?
The InChIKey is INYOGWZNCHGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-10(16)18-9-7-14(5)12(17)19-11(13(2,3)4)15(14)8-9/h9,11H,6-8H2,1-5H3.
What are the key properties of (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate?
(3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate has a molecular weight of 269.34 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-7a-methyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl) propanoate is sourced from PubChem (CID 573526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).