methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate

C12H21NO4 — CID 11845900

IUPACmethyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate
SMILESCCCCCCC1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C12H21NO4/c1-4-5-6-7-8-10-9(2)11(12(14)16-3)17-13(10)15/h9,11H,4-8H2,1-3H3/t9-,11-/m0/s1
InChIKeyMEGIKMGGQGWSHE-ONGXEEELSA-N
MW243.30 g/mol
LogP2.03
Rot. Bonds6

About methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate

methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate (PubChem CID 11845900) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate
PubChem CID11845900
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate
SMILESCCCCCCC1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C12H21NO4/c1-4-5-6-7-8-10-9(2)11(12(14)16-3)17-13(10)15/h9,11H,4-8H2,1-3H3/t9-,11-/m0/s1
InChIKeyMEGIKMGGQGWSHE-ONGXEEELSA-N
XLogP2.03
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
The IUPAC name of methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate (CID 11845900) is methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate is CCCCCCC1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
The InChIKey is MEGIKMGGQGWSHE-ONGXEEELSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-5-6-7-8-10-9(2)11(12(14)16-3)17-13(10)15/h9,11H,4-8H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-3-hexyl-4-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate is sourced from PubChem (CID 11845900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).