5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

C11H16ClFN2O5 — CID 67177164

IUPAC5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCCOC1C(Cl)C(=O)NC(=O)N1[C@H]1C[C@H](F)[C@@H](CO)O1
InChIInChI=1S/C11H16ClFN2O5/c1-2-19-10-8(12)9(17)14-11(18)15(10)7-3-5(13)6(4-16)20-7/h5-8,10,16H,2-4H2,1H3,(H,14,17,18)/t5-,6+,7+,8?,10?/m0/s1
InChIKeyDYFDJVUJBSMJHR-IIZZPTMTSA-N
MW310.71 g/mol
LogP-0.05
Rot. Bonds4

About 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione

5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 67177164) has the molecular formula C11H16ClFN2O5 and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
PubChem CID67177164
Molecular FormulaC11H16ClFN2O5
Molecular Weight310.71 g/mol
Exact Mass310.07
IUPAC Name5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
SMILESCCOC1C(Cl)C(=O)NC(=O)N1[C@H]1C[C@H](F)[C@@H](CO)O1
InChIInChI=1S/C11H16ClFN2O5/c1-2-19-10-8(12)9(17)14-11(18)15(10)7-3-5(13)6(4-16)20-7/h5-8,10,16H,2-4H2,1H3,(H,14,17,18)/t5-,6+,7+,8?,10?/m0/s1
InChIKeyDYFDJVUJBSMJHR-IIZZPTMTSA-N
XLogP-0.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione (CID 67177164) is 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione is CCOC1C(Cl)C(=O)NC(=O)N1[C@H]1C[C@H](F)[C@@H](CO)O1.
What is the InChIKey of 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is DYFDJVUJBSMJHR-IIZZPTMTSA-N. The full InChI is InChI=1S/C11H16ClFN2O5/c1-2-19-10-8(12)9(17)14-11(18)15(10)7-3-5(13)6(4-16)20-7/h5-8,10,16H,2-4H2,1H3,(H,14,17,18)/t5-,6+,7+,8?,10?/m0/s1.
What are the key properties of 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione?
5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 310.71 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 67177164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).