methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C19H25NO4 — CID 10892903

IUPACmethyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](Cc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-18(2,3)16-20-15(21)14(10-13-8-6-5-7-9-13)11-19(20,12-24-16)17(22)23-4/h5-9,14,16H,10-12H2,1-4H3/t14-,16-,19+/m0/s1
InChIKeyZABHWQGNDRRZLC-URLQWDBASA-N
MW331.41 g/mol
LogP2.39
Rot. Bonds3

About methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 10892903) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID10892903
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](Cc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-18(2,3)16-20-15(21)14(10-13-8-6-5-7-9-13)11-19(20,12-24-16)17(22)23-4/h5-9,14,16H,10-12H2,1-4H3/t14-,16-,19+/m0/s1
InChIKeyZABHWQGNDRRZLC-URLQWDBASA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 10892903) is methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@@H](Cc1ccccc1)C2.
What is the InChIKey of methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is ZABHWQGNDRRZLC-URLQWDBASA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)16-20-15(21)14(10-13-8-6-5-7-9-13)11-19(20,12-24-16)17(22)23-4/h5-9,14,16H,10-12H2,1-4H3/t14-,16-,19+/m0/s1.
What are the key properties of methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 10892903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).