methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C17H21NO4 — CID 154709211

IUPACmethyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)C)N1C(=O)C[C@@H]2c1ccccc1
InChIInChI=1S/C17H21NO4/c1-11(2)15-18-14(19)9-13(12-7-5-4-6-8-12)17(18,10-22-15)16(20)21-3/h4-8,11,13,15H,9-10H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyXGKVMZIPXBDTCY-FRFSOERESA-N
MW303.36 g/mol
LogP1.93
Rot. Bonds3

About methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 154709211) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID154709211
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)C)N1C(=O)C[C@@H]2c1ccccc1
InChIInChI=1S/C17H21NO4/c1-11(2)15-18-14(19)9-13(12-7-5-4-6-8-12)17(18,10-22-15)16(20)21-3/h4-8,11,13,15H,9-10H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyXGKVMZIPXBDTCY-FRFSOERESA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

Diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone
CID 98627
(3R,7aS)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427034
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-7-(2-phenylethynyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884692
Cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884833
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
Idjrrizlynqibn-hkboazhasa-
CID 15500024
diethyl (1R,3S,3aR,6aS)-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71518769
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-propan-2-ylpentanoate
CID 134905072
diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 134953949
(3S,6R,7aR)-6-Benzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-6,7a-dicarboxylic Acid 7a-Methyl Ester
CID 11025186
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
CID 11484403

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 154709211) is methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)C)N1C(=O)C[C@@H]2c1ccccc1.
What is the InChIKey of methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is XGKVMZIPXBDTCY-FRFSOERESA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(2)15-18-14(19)9-13(12-7-5-4-6-8-12)17(18,10-22-15)16(20)21-3/h4-8,11,13,15H,9-10H2,1-3H3/t13-,15-,17-/m1/s1.
What are the key properties of methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7R,7aS)-5-oxo-7-phenyl-3-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 154709211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).