(3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one

C12H17NO2 — CID 11127475

IUPAC(3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one
SMILESC[C@@]12CCC(=O)N1[C@H]1CC=CC[C@@H]1CO2
InChIInChI=1S/C12H17NO2/c1-12-7-6-11(14)13(12)10-5-3-2-4-9(10)8-15-12/h2-3,9-10H,4-8H2,1H3/t9-,10+,12-/m1/s1
InChIKeyLJFORNJMLCGWRY-JFGNBEQYSA-N
MW207.27 g/mol
LogP1.69
Rot. Bonds

About (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one

(3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one (PubChem CID 11127475) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one.

Molecular Properties

Compound Name(3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one
PubChem CID11127475
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one
SMILESC[C@@]12CCC(=O)N1[C@H]1CC=CC[C@@H]1CO2
InChIInChI=1S/C12H17NO2/c1-12-7-6-11(14)13(12)10-5-3-2-4-9(10)8-15-12/h2-3,9-10H,4-8H2,1H3/t9-,10+,12-/m1/s1
InChIKeyLJFORNJMLCGWRY-JFGNBEQYSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one with MolForge

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Related Compounds

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(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
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(7R,7aS)-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
The IUPAC name of (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one (CID 11127475) is (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one.
What is the SMILES notation for (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
The canonical SMILES for (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one is C[C@@]12CCC(=O)N1[C@H]1CC=CC[C@@H]1CO2.
What is the InChIKey of (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
The InChIKey is LJFORNJMLCGWRY-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12-7-6-11(14)13(12)10-5-3-2-4-9(10)8-15-12/h2-3,9-10H,4-8H2,1H3/t9-,10+,12-/m1/s1.
What are the key properties of (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
(3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one has a molecular weight of 207.27 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one is sourced from PubChem (CID 11127475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).