(1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one

C8H12N2O3 — CID 11137795

IUPAC(1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one
SMILESCON1[C@@H]2CN(C)C(=O)[C@@]21C(C)=O
InChIInChI=1S/C8H12N2O3/c1-5(11)8-6(10(8)13-3)4-9(2)7(8)12/h6H,4H2,1-3H3/t6-,8-,10?/m1/s1
InChIKeyMBEHBCSZZYLHBE-SXDVZSMVSA-N
MW184.19 g/mol
LogP-0.97
Rot. Bonds2

About (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one

(1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one (PubChem CID 11137795) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one
PubChem CID11137795
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one
SMILESCON1[C@@H]2CN(C)C(=O)[C@@]21C(C)=O
InChIInChI=1S/C8H12N2O3/c1-5(11)8-6(10(8)13-3)4-9(2)7(8)12/h6H,4H2,1-3H3/t6-,8-,10?/m1/s1
InChIKeyMBEHBCSZZYLHBE-SXDVZSMVSA-N
XLogP-0.97
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one (CID 11137795) is (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one is CON1[C@@H]2CN(C)C(=O)[C@@]21C(C)=O.
What is the InChIKey of (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one?
The InChIKey is MBEHBCSZZYLHBE-SXDVZSMVSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(11)8-6(10(8)13-3)4-9(2)7(8)12/h6H,4H2,1-3H3/t6-,8-,10?/m1/s1.
What are the key properties of (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one has a molecular weight of 184.19 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-acetyl-6-methoxy-3-methyl-3,6-diazabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11137795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).