(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

C8H12N2O3 — CID 10797567

IUPAC(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCOCCN1NC(=O)[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C8H12N2O3/c1-13-3-2-10-8(12)6-4-5(6)7(11)9-10/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1
InChIKeyHKOAPXZBYBLWNG-RITPCOANSA-N
MW184.19 g/mol
LogP-0.86
Rot. Bonds3

About (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 10797567) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID10797567
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCOCCN1NC(=O)[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C8H12N2O3/c1-13-3-2-10-8(12)6-4-5(6)7(11)9-10/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1
InChIKeyHKOAPXZBYBLWNG-RITPCOANSA-N
XLogP-0.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione with MolForge

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Related Compounds

3-Butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10773775
(+/-)-3-Isobutyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 19936397
3-(2-Hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85166730
3-(2-Methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85271865
3-Prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85287656
3-(2,2-Diethoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 139628299
(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511344
(1S,6R)-3-(2-methylpropyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511637
(1S,6R)-3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10844750

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 10797567) is (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is COCCN1NC(=O)[C@@H]2C[C@@H]2C1=O.
What is the InChIKey of (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is HKOAPXZBYBLWNG-RITPCOANSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-13-3-2-10-8(12)6-4-5(6)7(11)9-10/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1.
What are the key properties of (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 184.19 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 10797567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).