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

C27H31NO6 — CID 10874277

IUPAC6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@](Cc1ccccc1)(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H31NO6/c1-25(2,3)22-28-21(29)26(15-19-11-7-5-8-12-19,17-27(28,18-34-22)24(31)32-4)23(30)33-16-20-13-9-6-10-14-20/h5-14,22H,15-18H2,1-4H3/t22-,26+,27+/m0/s1
InChIKeyNUPUXNCFWOYHEA-ZDJNHPEVSA-N
MW465.55 g/mol
LogP3.51
Rot. Bonds6

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

6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (PubChem CID 10874277) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
PubChem CID10874277
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@](Cc1ccccc1)(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H31NO6/c1-25(2,3)22-28-21(29)26(15-19-11-7-5-8-12-19,17-27(28,18-34-22)24(31)32-4)23(30)33-16-20-13-9-6-10-14-20/h5-14,22H,15-18H2,1-4H3/t22-,26+,27+/m0/s1
InChIKeyNUPUXNCFWOYHEA-ZDJNHPEVSA-N
XLogP3.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
methyl (7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026292
methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
CID 10926140
1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133306
(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671324
dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133707
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate
CID 123154581
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46704327
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The IUPAC name of 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (CID 10874277) is 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The canonical SMILES for 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@](Cc1ccccc1)(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The InChIKey is NUPUXNCFWOYHEA-ZDJNHPEVSA-N. The full InChI is InChI=1S/C27H31NO6/c1-25(2,3)22-28-21(29)26(15-19-11-7-5-8-12-19,17-27(28,18-34-22)24(31)32-4)23(30)33-16-20-13-9-6-10-14-20/h5-14,22H,15-18H2,1-4H3/t22-,26+,27+/m0/s1.
What are the key properties of 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is sourced from PubChem (CID 10874277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).