(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid

C12H20FNO4 — CID 59036463

IUPAC(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
SMILESC[C@@H]1[C@@H](C)[C@@H](C(=O)O)O[C@H](CNC(=O)CF)[C@H]1C
InChIInChI=1S/C12H20FNO4/c1-6-7(2)9(5-14-10(15)4-13)18-11(8(6)3)12(16)17/h6-9,11H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t6-,7-,8+,9+,11-/m0/s1
InChIKeyGYTRWCGDNOFHSB-AQWCXSTCSA-N
MW261.29 g/mol
LogP0.83
Rot. Bonds4

About (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid

(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid (PubChem CID 59036463) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
PubChem CID59036463
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
SMILESC[C@@H]1[C@@H](C)[C@@H](C(=O)O)O[C@H](CNC(=O)CF)[C@H]1C
InChIInChI=1S/C12H20FNO4/c1-6-7(2)9(5-14-10(15)4-13)18-11(8(6)3)12(16)17/h6-9,11H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t6-,7-,8+,9+,11-/m0/s1
InChIKeyGYTRWCGDNOFHSB-AQWCXSTCSA-N
XLogP0.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036339
(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036389
(2R,3S,4R,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036399
(2R,3R,4R,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036402
(2R,4R,5R,6S)-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036410
(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
CID 59036431
(2R,3R,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036442
(2R,3R,4S,5S,6S)-3-acetamido-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036460
(2R,3R,4S,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036488
(2R,3S,4S,5R,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036504
(2R,3S,4S,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036507
6-[[Acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 90785425

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid (CID 59036463) is (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid is C[C@@H]1[C@@H](C)[C@@H](C(=O)O)O[C@H](CNC(=O)CF)[C@H]1C.
What is the InChIKey of (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
The InChIKey is GYTRWCGDNOFHSB-AQWCXSTCSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-6-7(2)9(5-14-10(15)4-13)18-11(8(6)3)12(16)17/h6-9,11H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t6-,7-,8+,9+,11-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid has a molecular weight of 261.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 59036463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).