(3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide

C15H16N2O4 — CID 122227150

IUPAC(3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCON(C)C(=O)C1=C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C15H16N2O4/c1-16(20-2)13(18)12-8-11-9-21-15(17(11)14(12)19)10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3/t11-,15+/m0/s1
InChIKeyVPAFPPYIYWRGDQ-XHDPSFHLSA-N
MW288.30 g/mol
LogP0.87
Rot. Bonds3

About (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide

(3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 122227150) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name(3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID122227150
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCON(C)C(=O)C1=C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C15H16N2O4/c1-16(20-2)13(18)12-8-11-9-21-15(17(11)14(12)19)10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3/t11-,15+/m0/s1
InChIKeyVPAFPPYIYWRGDQ-XHDPSFHLSA-N
XLogP0.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306403
methyl (3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97170203
N-methoxy-N-methyl-4-phenylpiperidine-1-carboxamide
CID 139678223
(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide
CID 56647526
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
N-methoxy-N-methyl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 59664786
(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide
CID 11357028
N-methoxy-N-methyl-3-phenylcyclobutane-1-carboxamide
CID 58053348
ethyl (3R,7aS)-7-(hydroxyamino)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306404
(3S,6S,7S,7aR)-7-amino-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70650596
(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 147314351

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 122227150) is (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CON(C)C(=O)C1=C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is VPAFPPYIYWRGDQ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-16(20-2)13(18)12-8-11-9-21-15(17(11)14(12)19)10-6-4-3-5-7-10/h3-8,11,15H,9H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
(3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 288.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-N-methoxy-N-methyl-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 122227150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).