ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate

C12H13Cl3N2O5 — CID 101357408

IUPACethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccco2)NC(=O)N[C@@]1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O5/c1-2-21-9(18)7-8(6-4-3-5-22-6)16-10(19)17-11(7,20)12(13,14)15/h3-5,7-8,20H,2H2,1H3,(H2,16,17,19)/t7-,8+,11-/m0/s1
InChIKeyWUVBJDFIXVDHQZ-RNSXUZJQSA-N
MW371.60 g/mol
LogP1.87
Rot. Bonds3

About ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate

ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 101357408) has the molecular formula C12H13Cl3N2O5 and a molecular weight of 371.60 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate
PubChem CID101357408
Molecular FormulaC12H13Cl3N2O5
Molecular Weight371.60 g/mol
Exact Mass369.99
IUPAC Nameethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccco2)NC(=O)N[C@@]1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O5/c1-2-21-9(18)7-8(6-4-3-5-22-6)16-10(19)17-11(7,20)12(13,14)15/h3-5,7-8,20H,2H2,1H3,(H2,16,17,19)/t7-,8+,11-/m0/s1
InChIKeyWUVBJDFIXVDHQZ-RNSXUZJQSA-N
XLogP1.87
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate (CID 101357408) is ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccco2)NC(=O)N[C@@]1(O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is WUVBJDFIXVDHQZ-RNSXUZJQSA-N. The full InChI is InChI=1S/C12H13Cl3N2O5/c1-2-21-9(18)7-8(6-4-3-5-22-6)16-10(19)17-11(7,20)12(13,14)15/h3-5,7-8,20H,2H2,1H3,(H2,16,17,19)/t7-,8+,11-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate?
ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 371.60 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-6-(furan-2-yl)-4-hydroxy-2-oxo-4-(trichloromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 101357408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).