(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide

C13H14N2O3 — CID 11357028

IUPAC(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide
SMILESNC(=O)[C@H]1CC(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C13H14N2O3/c14-12(17)9-6-11(16)15-10(9)7-18-13(15)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H2,14,17)/t9-,10+,13+/m0/s1
InChIKeyDGMHNLTVAIVZMX-OPQQBVKSSA-N
MW246.27 g/mol
LogP0.42
Rot. Bonds2

About (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide

(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide (PubChem CID 11357028) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide.

Molecular Properties

Compound Name(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide
PubChem CID11357028
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide
SMILESNC(=O)[C@H]1CC(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C13H14N2O3/c14-12(17)9-6-11(16)15-10(9)7-18-13(15)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H2,14,17)/t9-,10+,13+/m0/s1
InChIKeyDGMHNLTVAIVZMX-OPQQBVKSSA-N
XLogP0.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide?
The IUPAC name of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide (CID 11357028) is (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide.
What is the SMILES notation for (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide?
The canonical SMILES for (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide is NC(=O)[C@H]1CC(=O)N2[C@@H](c3ccccc3)OC[C@H]12.
What is the InChIKey of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide?
The InChIKey is DGMHNLTVAIVZMX-OPQQBVKSSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-12(17)9-6-11(16)15-10(9)7-18-13(15)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H2,14,17)/t9-,10+,13+/m0/s1.
What are the key properties of (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide?
(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide is sourced from PubChem (CID 11357028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).