(3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one

C11H11F2N3O2 — CID 155327134

IUPAC(3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESNc1cc(F)c(N2C[C@@H]3OC(=O)N[C@@H]3C2)c(F)c1
InChIInChI=1S/C11H11F2N3O2/c12-6-1-5(14)2-7(13)10(6)16-3-8-9(4-16)18-11(17)15-8/h1-2,8-9H,3-4,14H2,(H,15,17)/t8-,9+/m1/s1
InChIKeyYBLNVNSQBLRJBC-BDAKNGLRSA-N
MW255.22 g/mol
LogP0.84
Rot. Bonds1

About (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 155327134) has the molecular formula C11H11F2N3O2 and a molecular weight of 255.22 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID155327134
Molecular FormulaC11H11F2N3O2
Molecular Weight255.22 g/mol
Exact Mass255.08
IUPAC Name(3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
SMILESNc1cc(F)c(N2C[C@@H]3OC(=O)N[C@@H]3C2)c(F)c1
InChIInChI=1S/C11H11F2N3O2/c12-6-1-5(14)2-7(13)10(6)16-3-8-9(4-16)18-11(17)15-8/h1-2,8-9H,3-4,14H2,(H,15,17)/t8-,9+/m1/s1
InChIKeyYBLNVNSQBLRJBC-BDAKNGLRSA-N
XLogP0.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one (CID 155327134) is (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one is Nc1cc(F)c(N2C[C@@H]3OC(=O)N[C@@H]3C2)c(F)c1.
What is the InChIKey of (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is YBLNVNSQBLRJBC-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H11F2N3O2/c12-6-1-5(14)2-7(13)10(6)16-3-8-9(4-16)18-11(17)15-8/h1-2,8-9H,3-4,14H2,(H,15,17)/t8-,9+/m1/s1.
What are the key properties of (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 255.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 155327134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).