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

C7H11NO3 — CID 10397066

IUPACmethyl (2S)-2-isocyanato-3-methylbutanoate
SMILESCOC(=O)[C@@H](N=C=O)C(C)C
InChIInChI=1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1
InChIKeyJCVZXXSBCISMLJ-LURJTMIESA-N
MW157.17 g/mol
LogP0.52
Rot. Bonds3

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

methyl (2S)-2-isocyanato-3-methylbutanoate (PubChem CID 10397066) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl (2S)-2-isocyanato-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyanato-3-methylbutanoate
PubChem CID10397066
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl (2S)-2-isocyanato-3-methylbutanoate
SMILESCOC(=O)[C@@H](N=C=O)C(C)C
InChIInChI=1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1
InChIKeyJCVZXXSBCISMLJ-LURJTMIESA-N
XLogP0.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isocyanato-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-isocyanato-3-methylbutanoate (CID 10397066) is methyl (2S)-2-isocyanato-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-isocyanato-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-isocyanato-3-methylbutanoate is COC(=O)[C@@H](N=C=O)C(C)C.
What is the InChIKey of methyl (2S)-2-isocyanato-3-methylbutanoate?
The InChIKey is JCVZXXSBCISMLJ-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-isocyanato-3-methylbutanoate?
methyl (2S)-2-isocyanato-3-methylbutanoate has a molecular weight of 157.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyanato-3-methylbutanoate is sourced from PubChem (CID 10397066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).