[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C9H14N2O4 — CID 154044267

IUPAC[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](C(N)=NO)O[C@@H]1C
InChIInChI=1S/C9H14N2O4/c1-5-7(15-6(2)12)3-4-8(14-5)9(10)11-13/h3-5,7-8,13H,1-2H3,(H2,10,11)/t5-,7+,8-/m1/s1
InChIKeyQZSLPXITPOVWLZ-MHSYXAOVSA-N
MW214.22 g/mol
LogP0.01
Rot. Bonds2

About [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 154044267) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID154044267
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](C(N)=NO)O[C@@H]1C
InChIInChI=1S/C9H14N2O4/c1-5-7(15-6(2)12)3-4-8(14-5)9(10)11-13/h3-5,7-8,13H,1-2H3,(H2,10,11)/t5-,7+,8-/m1/s1
InChIKeyQZSLPXITPOVWLZ-MHSYXAOVSA-N
XLogP0.01
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
[(3R,4R)-4-acetyloxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 2734742
[(2S,3R,6S)-6-[3-bromo-2,2-bis(bromomethyl)propoxy]-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 122205453
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 154044267) is [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@H](C(N)=NO)O[C@@H]1C.
What is the InChIKey of [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is QZSLPXITPOVWLZ-MHSYXAOVSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5-7(15-6(2)12)3-4-8(14-5)9(10)11-13/h3-5,7-8,13H,1-2H3,(H2,10,11)/t5-,7+,8-/m1/s1.
What are the key properties of [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 214.22 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 154044267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).