6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid

C10H17F2NO4 — CID 91147990

IUPAC6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCC1C(CN(C)C)OC(F)(C(=O)O)C(F)C1O
InChIInChI=1S/C10H17F2NO4/c1-5-6(4-13(2)3)17-10(12,9(15)16)8(11)7(5)14/h5-8,14H,4H2,1-3H3,(H,15,16)
InChIKeyFPRUBCRMRJRFSJ-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.03
Rot. Bonds3

About 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid

6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 91147990) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
PubChem CID91147990
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCC1C(CN(C)C)OC(F)(C(=O)O)C(F)C1O
InChIInChI=1S/C10H17F2NO4/c1-5-6(4-13(2)3)17-10(12,9(15)16)8(11)7(5)14/h5-8,14H,4H2,1-3H3,(H,15,16)
InChIKeyFPRUBCRMRJRFSJ-UHFFFAOYSA-N
XLogP0.03
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (CID 91147990) is 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is CC1C(CN(C)C)OC(F)(C(=O)O)C(F)C1O.
What is the InChIKey of 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is FPRUBCRMRJRFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-5-6(4-13(2)3)17-10(12,9(15)16)8(11)7(5)14/h5-8,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91147990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).