(4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C14H21N3O3S — CID 154478307

IUPAC(4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC[C@H]1S[C@@H]2CC(=O)N2C=C1C=NOCCN1CCOCC1
InChIInChI=1S/C14H21N3O3S/c1-11-12(10-17-13(18)8-14(17)21-11)9-15-20-7-4-16-2-5-19-6-3-16/h9-11,14H,2-8H2,1H3/t11-,14-/m1/s1
InChIKeyASIGNJZYEXHWAL-BXUZGUMPSA-N
MW311.41 g/mol
LogP0.90
Rot. Bonds5

About (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 154478307) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID154478307
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC[C@H]1S[C@@H]2CC(=O)N2C=C1C=NOCCN1CCOCC1
InChIInChI=1S/C14H21N3O3S/c1-11-12(10-17-13(18)8-14(17)21-11)9-15-20-7-4-16-2-5-19-6-3-16/h9-11,14H,2-8H2,1H3/t11-,14-/m1/s1
InChIKeyASIGNJZYEXHWAL-BXUZGUMPSA-N
XLogP0.90
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 154478307) is (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C[C@H]1S[C@@H]2CC(=O)N2C=C1C=NOCCN1CCOCC1.
What is the InChIKey of (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is ASIGNJZYEXHWAL-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-12(10-17-13(18)8-14(17)21-11)9-15-20-7-4-16-2-5-19-6-3-16/h9-11,14H,2-8H2,1H3/t11-,14-/m1/s1.
What are the key properties of (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 311.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-methyl-3-(2-morpholin-4-ylethoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 154478307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).