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

C15H25NO5 — CID 597850

IUPACmethyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate
SMILESCOC(=O)CC(C)(O)C12CCCN1C(C(C)(C)C)OC2=O
InChIInChI=1S/C15H25NO5/c1-13(2,3)11-16-8-6-7-15(16,12(18)21-11)14(4,19)9-10(17)20-5/h11,19H,6-9H2,1-5H3
InChIKeyAVVHQJLMIHEULD-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.06
Rot. Bonds3

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

methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate (PubChem CID 597850) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate
PubChem CID597850
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namemethyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate
SMILESCOC(=O)CC(C)(O)C12CCCN1C(C(C)(C)C)OC2=O
InChIInChI=1S/C15H25NO5/c1-13(2,3)11-16-8-6-7-15(16,12(18)21-11)14(4,19)9-10(17)20-5/h11,19H,6-9H2,1-5H3
InChIKeyAVVHQJLMIHEULD-UHFFFAOYSA-N
XLogP1.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427035
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
(3R,7aR)-3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028029
3-t-Butyl-7a-(1-hydroxy-1-methyl-ethyl)-tetrahydropyrrolo[1,2-c]oxazol-1(3H)-one
CID 597694
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195
methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58500157
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 88260190
2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid
CID 147734748
(3R,7aR)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 11000924
methyl (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11021996
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11747674
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651091

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate?
The IUPAC name of methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate (CID 597850) is methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate is COC(=O)CC(C)(O)C12CCCN1C(C(C)(C)C)OC2=O.
What is the InChIKey of methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate?
The InChIKey is AVVHQJLMIHEULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-13(2,3)11-16-8-6-7-15(16,12(18)21-11)14(4,19)9-10(17)20-5/h11,19H,6-9H2,1-5H3.
What are the key properties of methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate?
methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate has a molecular weight of 299.37 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-tert-butyl-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl)-3-hydroxybutanoate is sourced from PubChem (CID 597850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).