(2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane

C11H19NO2 — CID 163919629

IUPAC(2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane
SMILES[C-]#[N+]CC(C)COC1C[C@H](C)O[C@@H]1C
InChIInChI=1S/C11H19NO2/c1-8(6-12-4)7-13-11-5-9(2)14-10(11)3/h8-11H,5-7H2,1-3H3/t8?,9-,10+,11?/m0/s1
InChIKeyMEBYPBNQDCDNHK-LIZLNQBYSA-N
MW197.28 g/mol
LogP2.12
Rot. Bonds4

About (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane

(2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane (PubChem CID 163919629) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane.

Molecular Properties

Compound Name(2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane
PubChem CID163919629
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane
SMILES[C-]#[N+]CC(C)COC1C[C@H](C)O[C@@H]1C
InChIInChI=1S/C11H19NO2/c1-8(6-12-4)7-13-11-5-9(2)14-10(11)3/h8-11H,5-7H2,1-3H3/t8?,9-,10+,11?/m0/s1
InChIKeyMEBYPBNQDCDNHK-LIZLNQBYSA-N
XLogP2.12
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane?
The IUPAC name of (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane (CID 163919629) is (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane.
What is the SMILES notation for (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane?
The canonical SMILES for (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane is [C-]#[N+]CC(C)COC1C[C@H](C)O[C@@H]1C.
What is the InChIKey of (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane?
The InChIKey is MEBYPBNQDCDNHK-LIZLNQBYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(6-12-4)7-13-11-5-9(2)14-10(11)3/h8-11H,5-7H2,1-3H3/t8?,9-,10+,11?/m0/s1.
What are the key properties of (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane?
(2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane has a molecular weight of 197.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-(3-isocyano-2-methylpropoxy)-2,5-dimethyloxolane is sourced from PubChem (CID 163919629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).