tert-butyl (2S)-2-isocyanato-3-methylbutanoate

C10H17NO3 — CID 42612269

IUPACtert-butyl (2S)-2-isocyanato-3-methylbutanoate
SMILESCC(C)[C@H](N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-7(2)8(11-6-12)9(13)14-10(3,4)5/h7-8H,1-5H3/t8-/m0/s1
InChIKeyZDMDEFAWLMJLJG-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl (2S)-2-isocyanato-3-methylbutanoate

tert-butyl (2S)-2-isocyanato-3-methylbutanoate (PubChem CID 42612269) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-isocyanato-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-isocyanato-3-methylbutanoate
PubChem CID42612269
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl (2S)-2-isocyanato-3-methylbutanoate
SMILESCC(C)[C@H](N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-7(2)8(11-6-12)9(13)14-10(3,4)5/h7-8H,1-5H3/t8-/m0/s1
InChIKeyZDMDEFAWLMJLJG-QMMMGPOBSA-N
XLogP1.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.69
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 tert-butyl (2S)-2-isocyanato-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-isocyanato-3-methylbutanoate (CID 42612269) is tert-butyl (2S)-2-isocyanato-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-isocyanato-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-isocyanato-3-methylbutanoate is CC(C)[C@H](N=C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-isocyanato-3-methylbutanoate?
The InChIKey is ZDMDEFAWLMJLJG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)8(11-6-12)9(13)14-10(3,4)5/h7-8H,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-isocyanato-3-methylbutanoate?
tert-butyl (2S)-2-isocyanato-3-methylbutanoate has a molecular weight of 199.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-isocyanato-3-methylbutanoate is sourced from PubChem (CID 42612269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).