methyl (2S)-2-isocyano-3-methylbutanoate

C7H11NO2 — CID 10942529

IUPACmethyl (2S)-2-isocyano-3-methylbutanoate
SMILES[C-]#[N+][C@H](C(=O)OC)C(C)C
InChIInChI=1S/C7H11NO2/c1-5(2)6(8-3)7(9)10-4/h5-6H,1-2,4H3/t6-/m0/s1
InChIKeyWOTFMTYQJNZRLN-LURJTMIESA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds2

About methyl (2S)-2-isocyano-3-methylbutanoate

methyl (2S)-2-isocyano-3-methylbutanoate (PubChem CID 10942529) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl (2S)-2-isocyano-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyano-3-methylbutanoate
PubChem CID10942529
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl (2S)-2-isocyano-3-methylbutanoate
SMILES[C-]#[N+][C@H](C(=O)OC)C(C)C
InChIInChI=1S/C7H11NO2/c1-5(2)6(8-3)7(9)10-4/h5-6H,1-2,4H3/t6-/m0/s1
InChIKeyWOTFMTYQJNZRLN-LURJTMIESA-N
XLogP1.10
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.10
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-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-isocyano-3-methylbutanoate (CID 10942529) is methyl (2S)-2-isocyano-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-isocyano-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-isocyano-3-methylbutanoate is [C-]#[N+][C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-isocyano-3-methylbutanoate?
The InChIKey is WOTFMTYQJNZRLN-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)6(8-3)7(9)10-4/h5-6H,1-2,4H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-isocyano-3-methylbutanoate?
methyl (2S)-2-isocyano-3-methylbutanoate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyano-3-methylbutanoate is sourced from PubChem (CID 10942529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).