methyl (2S)-2-isocyano-2,4-dimethylpentanoate

C9H15NO2 — CID 97291389

IUPACmethyl (2S)-2-isocyano-2,4-dimethylpentanoate
SMILES[C-]#[N+][C@@](C)(CC(C)C)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-7(2)6-9(3,10-4)8(11)12-5/h7H,6H2,1-3,5H3/t9-/m0/s1
InChIKeyWBBLGBLTTADXTD-VIFPVBQESA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds3

About methyl (2S)-2-isocyano-2,4-dimethylpentanoate

methyl (2S)-2-isocyano-2,4-dimethylpentanoate (PubChem CID 97291389) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (2S)-2-isocyano-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyano-2,4-dimethylpentanoate
PubChem CID97291389
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (2S)-2-isocyano-2,4-dimethylpentanoate
SMILES[C-]#[N+][C@@](C)(CC(C)C)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-7(2)6-9(3,10-4)8(11)12-5/h7H,6H2,1-3,5H3/t9-/m0/s1
InChIKeyWBBLGBLTTADXTD-VIFPVBQESA-N
XLogP1.88
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
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 methyl (2S)-2-isocyano-2,4-dimethylpentanoate?
The IUPAC name of methyl (2S)-2-isocyano-2,4-dimethylpentanoate (CID 97291389) is methyl (2S)-2-isocyano-2,4-dimethylpentanoate.
What is the SMILES notation for methyl (2S)-2-isocyano-2,4-dimethylpentanoate?
The canonical SMILES for methyl (2S)-2-isocyano-2,4-dimethylpentanoate is [C-]#[N+][C@@](C)(CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-isocyano-2,4-dimethylpentanoate?
The InChIKey is WBBLGBLTTADXTD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)6-9(3,10-4)8(11)12-5/h7H,6H2,1-3,5H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-isocyano-2,4-dimethylpentanoate?
methyl (2S)-2-isocyano-2,4-dimethylpentanoate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyano-2,4-dimethylpentanoate is sourced from PubChem (CID 97291389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).