(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid

C13H21FN2O5 — CID 59036389

IUPAC(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
SMILES[H]/N=C(/C[C@H]1O[C@@H](C(=O)O)[C@@H](NC(C)=O)[C@H](C)[C@@H]1C)OCF
InChIInChI=1S/C13H21FN2O5/c1-6-7(2)11(16-8(3)17)12(13(18)19)21-9(6)4-10(15)20-5-14/h6-7,9,11-12,15H,4-5H2,1-3H3,(H,16,17)(H,18,19)/b15-10-/t6-,7+,9+,11-,12+/m0/s1
InChIKeyDMARJTMMNAPEBV-TXYGQPSBSA-N
MW304.32 g/mol
LogP0.93
Rot. Bonds5

About (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid

(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid (PubChem CID 59036389) has the molecular formula C13H21FN2O5 and a molecular weight of 304.32 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
PubChem CID59036389
Molecular FormulaC13H21FN2O5
Molecular Weight304.32 g/mol
Exact Mass304.14
IUPAC Name(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid
SMILES[H]/N=C(/C[C@H]1O[C@@H](C(=O)O)[C@@H](NC(C)=O)[C@H](C)[C@@H]1C)OCF
InChIInChI=1S/C13H21FN2O5/c1-6-7(2)11(16-8(3)17)12(13(18)19)21-9(6)4-10(15)20-5-14/h6-7,9,11-12,15H,4-5H2,1-3H3,(H,16,17)(H,18,19)/b15-10-/t6-,7+,9+,11-,12+/m0/s1
InChIKeyDMARJTMMNAPEBV-TXYGQPSBSA-N
XLogP0.93
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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,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
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
CID 59036455
(2R,3R,4S,5S,6S)-3-acetamido-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036460
(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
CID 59036463
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid (CID 59036389) is (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid is [H]/N=C(/C[C@H]1O[C@@H](C(=O)O)[C@@H](NC(C)=O)[C@H](C)[C@@H]1C)OCF.
What is the InChIKey of (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid?
The InChIKey is DMARJTMMNAPEBV-TXYGQPSBSA-N. The full InChI is InChI=1S/C13H21FN2O5/c1-6-7(2)11(16-8(3)17)12(13(18)19)21-9(6)4-10(15)20-5-14/h6-7,9,11-12,15H,4-5H2,1-3H3,(H,16,17)(H,18,19)/b15-10-/t6-,7+,9+,11-,12+/m0/s1.
What are the key properties of (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid?
(2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid has a molecular weight of 304.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-3-acetamido-6-[2-(fluoromethoxy)-2-iminoethyl]-4,5-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 59036389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).