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

C15H16N2O6 — CID 139192873

IUPAC(3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCON(C)C(=O)[C@@]1(O)C(=O)[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C15H16N2O6/c1-16(22-2)13(19)15(21)11(18)10-8-23-12(17(10)14(15)20)9-6-4-3-5-7-9/h3-7,10,12,21H,8H2,1-2H3/t10-,12-,15+/m1/s1
InChIKeyMGYVALVMXKJKLD-HCKVZZMMSA-N
MW320.30 g/mol
LogP-0.75
Rot. Bonds3

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

(3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 139192873) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name(3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID139192873
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name(3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCON(C)C(=O)[C@@]1(O)C(=O)[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C15H16N2O6/c1-16(22-2)13(19)15(21)11(18)10-8-23-12(17(10)14(15)20)9-6-4-3-5-7-9/h3-7,10,12,21H,8H2,1-2H3/t10-,12-,15+/m1/s1
InChIKeyMGYVALVMXKJKLD-HCKVZZMMSA-N
XLogP-0.75
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424204
Anvhfuzpeonrsh-jfgnbeqysa-
CID 10998513
ethyl (3R,6R,7R,7aR)-6,7-dihydroxy-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 12995489
(3R,6S,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424203
(3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 12041657
(7aS)-6,7-dihydroxy-6,7a-dimethyl-3-phenyl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 53867359
ethyl N-[(3S,6S,7S,7aR)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate
CID 56591678
ethyl N-[(3R,6R,7R,7aS)-6-hydroxy-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]carbamate
CID 56591679
(3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 58975324
(7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59952644
7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 69147919
(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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 139192873) is (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CON(C)C(=O)[C@@]1(O)C(=O)[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is MGYVALVMXKJKLD-HCKVZZMMSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-16(22-2)13(19)15(21)11(18)10-8-23-12(17(10)14(15)20)9-6-4-3-5-7-9/h3-7,10,12,21H,8H2,1-2H3/t10-,12-,15+/m1/s1.
What are the key properties of (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
(3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 320.30 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aR)-6-hydroxy-N-methoxy-N-methyl-5,7-dioxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 139192873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).