(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one

C14H14N2O4 — CID 101021937

IUPAC(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C=C[C@]2(CC[N+](=O)[O-])CO[C@H](c3ccccc3)N12
InChIInChI=1S/C14H14N2O4/c17-12-6-7-14(8-9-15(18)19)10-20-13(16(12)14)11-4-2-1-3-5-11/h1-7,13H,8-10H2/t13-,14+/m1/s1
InChIKeyJCXDHQUNVUONAQ-KGLIPLIRSA-N
MW274.28 g/mol
LogP1.52
Rot. Bonds4

About (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 101021937) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID101021937
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C=C[C@]2(CC[N+](=O)[O-])CO[C@H](c3ccccc3)N12
InChIInChI=1S/C14H14N2O4/c17-12-6-7-14(8-9-15(18)19)10-20-13(16(12)14)11-4-2-1-3-5-11/h1-7,13H,8-10H2/t13-,14+/m1/s1
InChIKeyJCXDHQUNVUONAQ-KGLIPLIRSA-N
XLogP1.52
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one 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

(3R,7aS)-3-phenyl-1,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 10998049
(3s,7Ar)-3-phenyl-1,7a-dihydro-pyrrolo[1,2-c]oxazol-5-one
CID 11469727
(3R,7aS)-6-fluoro-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 165179470
(3S,7aS)-3,7a-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 9993644
(3R)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 14736481
3-Phenyl-1,7a-dihydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 14736482
6-methyl-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 20645016
6,7-dimethyl-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 20645029
(7aS)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 45158783
(3S,7aS)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 51669488
(7aR)-6-methyl-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 53855097
(7aR)-6,7a-dimethyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 53867358

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 101021937) is (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one is O=C1C=C[C@]2(CC[N+](=O)[O-])CO[C@H](c3ccccc3)N12.
What is the InChIKey of (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is JCXDHQUNVUONAQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12-6-7-14(8-9-15(18)19)10-20-13(16(12)14)11-4-2-1-3-5-11/h1-7,13H,8-10H2/t13-,14+/m1/s1.
What are the key properties of (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 274.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 101021937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).