ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol

C12H25FN2O4 — CID 143794831

IUPACethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol
SMILESCC.CO.O=C1NCCCN1[C@@H]1OC(CO)C[C@@H]1F
InChIInChI=1S/C9H15FN2O3.C2H6.CH4O/c10-7-4-6(5-13)15-8(7)12-3-1-2-11-9(12)14;2*1-2/h6-8,13H,1-5H2,(H,11,14);1-2H3;2H,1H3/t6?,7-,8+;;/m0../s1
InChIKeyGIPISNZSMJJKJU-MOFJPHMFSA-N
MW280.34 g/mol
LogP0.48
Rot. Bonds2

About ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol

ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol (PubChem CID 143794831) has the molecular formula C12H25FN2O4 and a molecular weight of 280.34 g/mol. Its IUPAC name is ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol.

Molecular Properties

Compound Nameethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol
PubChem CID143794831
Molecular FormulaC12H25FN2O4
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Nameethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol
SMILESCC.CO.O=C1NCCCN1[C@@H]1OC(CO)C[C@@H]1F
InChIInChI=1S/C9H15FN2O3.C2H6.CH4O/c10-7-4-6(5-13)15-8(7)12-3-1-2-11-9(12)14;2*1-2/h6-8,13H,1-5H2,(H,11,14);1-2H3;2H,1H3/t6?,7-,8+;;/m0../s1
InChIKeyGIPISNZSMJJKJU-MOFJPHMFSA-N
XLogP0.48
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol?
The IUPAC name of ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol (CID 143794831) is ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol.
What is the SMILES notation for ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol?
The canonical SMILES for ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol is CC.CO.O=C1NCCCN1[C@@H]1OC(CO)C[C@@H]1F.
What is the InChIKey of ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol?
The InChIKey is GIPISNZSMJJKJU-MOFJPHMFSA-N. The full InChI is InChI=1S/C9H15FN2O3.C2H6.CH4O/c10-7-4-6(5-13)15-8(7)12-3-1-2-11-9(12)14;2*1-2/h6-8,13H,1-5H2,(H,11,14);1-2H3;2H,1H3/t6?,7-,8+;;/m0../s1.
What are the key properties of ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol?
ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol has a molecular weight of 280.34 g/mol, XLogP of 0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2R,3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinan-2-one;methanol is sourced from PubChem (CID 143794831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).