methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C26H31NO4 — CID 11069859

IUPACmethyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(Cc1ccccc1)(Cc1ccccc1)C2
InChIInChI=1S/C26H31NO4/c1-24(2,3)22-27-21(28)25(15-19-11-7-5-8-12-19,16-20-13-9-6-10-14-20)17-26(27,18-31-22)23(29)30-4/h5-14,22H,15-18H2,1-4H3/t22-,26+/m0/s1
InChIKeyOGKVDGVHXLOJNL-BKMJKUGQSA-N
MW421.54 g/mol
LogP4.00
Rot. Bonds5

About methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 11069859) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID11069859
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namemethyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(Cc1ccccc1)(Cc1ccccc1)C2
InChIInChI=1S/C26H31NO4/c1-24(2,3)22-27-21(28)25(15-19-11-7-5-8-12-19,16-20-13-9-6-10-14-20)17-26(27,18-31-22)23(29)30-4/h5-14,22H,15-18H2,1-4H3/t22-,26+/m0/s1
InChIKeyOGKVDGVHXLOJNL-BKMJKUGQSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[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,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 11069859) is methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)C(Cc1ccccc1)(Cc1ccccc1)C2.
What is the InChIKey of methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is OGKVDGVHXLOJNL-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H31NO4/c1-24(2,3)22-27-21(28)25(15-19-11-7-5-8-12-19,16-20-13-9-6-10-14-20)17-26(27,18-31-22)23(29)30-4/h5-14,22H,15-18H2,1-4H3/t22-,26+/m0/s1.
What are the key properties of methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7aR)-6,6-dibenzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 11069859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).