(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C12H15N3O5S — CID 178194886

IUPAC(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C12H15N3O5S/c16-15(17)9-1-3-10(4-2-9)21(18,19)14-5-6-20-12-8-13-7-11(12)14/h1-4,11-13H,5-8H2/t11-,12+/m1/s1
InChIKeyNLVDPYSJUVRWQF-NEPJUHHUSA-N
MW313.33 g/mol
LogP-0.04
Rot. Bonds3

About (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 178194886) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID178194886
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C12H15N3O5S/c16-15(17)9-1-3-10(4-2-9)21(18,19)14-5-6-20-12-8-13-7-11(12)14/h1-4,11-13H,5-8H2/t11-,12+/m1/s1
InChIKeyNLVDPYSJUVRWQF-NEPJUHHUSA-N
XLogP-0.04
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 178194886) is (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCO[C@H]3CNC[C@H]32)cc1.
What is the InChIKey of (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is NLVDPYSJUVRWQF-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H15N3O5S/c16-15(17)9-1-3-10(4-2-9)21(18,19)14-5-6-20-12-8-13-7-11(12)14/h1-4,11-13H,5-8H2/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 313.33 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(4-nitrophenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 178194886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).