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

C13H21NO4 — CID 11128903

IUPACmethyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate
SMILESCOC(=O)C[C@@]12CCCN1[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C13H21NO4/c1-12(2,3)10-14-7-5-6-13(14,11(16)18-10)8-9(15)17-4/h10H,5-8H2,1-4H3/t10-,13-/m1/s1
InChIKeyMXLVOVSOIYWQOT-ZWNOBZJWSA-N
MW255.31 g/mol
LogP1.31
Rot. Bonds2

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

methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate (PubChem CID 11128903) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate
PubChem CID11128903
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate
SMILESCOC(=O)C[C@@]12CCCN1[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C13H21NO4/c1-12(2,3)10-14-7-5-6-13(14,11(16)18-10)8-9(15)17-4/h10H,5-8H2,1-4H3/t10-,13-/m1/s1
InChIKeyMXLVOVSOIYWQOT-ZWNOBZJWSA-N
XLogP1.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate with MolForge

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Related Compounds

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
3-t-Butyl-7a-dimethylaminomethyltetrahydr-pyrrolo[1,2-c]oxazol-1-one
CID 546892
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
1H,3H-Pyrrolo[1,2-c]oxazol-1-one, 3-(1,1-dimethylethyl)tetrahydro-7a-methyl-, (3R,7aS)-
CID 146159981
1H-Pyrrolizine-7a(5H)-carboxylic acid, tetrahydro-, ethyl ester
CID 10797545
(3R,7AS)-3-(tert-butyl)-7a-methyltetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 57181206
(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 58405638
(3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 58405757
(3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium
CID 58610530

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate?
The IUPAC name of 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) is methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate?
The canonical SMILES for methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate is COC(=O)C[C@@]12CCCN1[C@@H](C(C)(C)C)OC2=O.
What is the InChIKey of methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate?
The InChIKey is MXLVOVSOIYWQOT-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)10-14-7-5-6-13(14,11(16)18-10)8-9(15)17-4/h10H,5-8H2,1-4H3/t10-,13-/m1/s1.
What are the key properties of methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate?
methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate has a molecular weight of 255.31 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,7aR)-3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]acetate is sourced from PubChem (CID 11128903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).