methyl (2S)-2-isocyano-3,3-dimethylbutanoate

C8H13NO2 — CID 97291391

IUPACmethyl (2S)-2-isocyano-3,3-dimethylbutanoate
SMILES[C-]#[N+][C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C8H13NO2/c1-8(2,3)6(9-4)7(10)11-5/h6H,1-3,5H3/t6-/m1/s1
InChIKeyURRADRSJZGEQAG-ZCFIWIBFSA-N
MW155.20 g/mol
LogP1.49
Rot. Bonds1

About methyl (2S)-2-isocyano-3,3-dimethylbutanoate

methyl (2S)-2-isocyano-3,3-dimethylbutanoate (PubChem CID 97291391) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (2S)-2-isocyano-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyano-3,3-dimethylbutanoate
PubChem CID97291391
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (2S)-2-isocyano-3,3-dimethylbutanoate
SMILES[C-]#[N+][C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C8H13NO2/c1-8(2,3)6(9-4)7(10)11-5/h6H,1-3,5H3/t6-/m1/s1
InChIKeyURRADRSJZGEQAG-ZCFIWIBFSA-N
XLogP1.49
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.49
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-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-isocyano-3,3-dimethylbutanoate (CID 97291391) is methyl (2S)-2-isocyano-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-isocyano-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-isocyano-3,3-dimethylbutanoate is [C-]#[N+][C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-isocyano-3,3-dimethylbutanoate?
The InChIKey is URRADRSJZGEQAG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(2,3)6(9-4)7(10)11-5/h6H,1-3,5H3/t6-/m1/s1.
What are the key properties of methyl (2S)-2-isocyano-3,3-dimethylbutanoate?
methyl (2S)-2-isocyano-3,3-dimethylbutanoate has a molecular weight of 155.20 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyano-3,3-dimethylbutanoate is sourced from PubChem (CID 97291391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).