tert-butyl 3-isocyanatobutanoate

C9H15NO3 — CID 84769690

IUPACtert-butyl 3-isocyanatobutanoate
SMILESCC(CC(=O)OC(C)(C)C)N=C=O
InChIInChI=1S/C9H15NO3/c1-7(10-6-11)5-8(12)13-9(2,3)4/h7H,5H2,1-4H3
InChIKeyLKWRHUMLSCGIRQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl 3-isocyanatobutanoate

tert-butyl 3-isocyanatobutanoate (PubChem CID 84769690) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl 3-isocyanatobutanoate.

Molecular Properties

Compound Nametert-butyl 3-isocyanatobutanoate
PubChem CID84769690
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl 3-isocyanatobutanoate
SMILESCC(CC(=O)OC(C)(C)C)N=C=O
InChIInChI=1S/C9H15NO3/c1-7(10-6-11)5-8(12)13-9(2,3)4/h7H,5H2,1-4H3
InChIKeyLKWRHUMLSCGIRQ-UHFFFAOYSA-N
XLogP1.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.44
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 3-isocyanatobutanoate?
The IUPAC name of tert-butyl 3-isocyanatobutanoate (CID 84769690) is tert-butyl 3-isocyanatobutanoate.
What is the SMILES notation for tert-butyl 3-isocyanatobutanoate?
The canonical SMILES for tert-butyl 3-isocyanatobutanoate is CC(CC(=O)OC(C)(C)C)N=C=O.
What is the InChIKey of tert-butyl 3-isocyanatobutanoate?
The InChIKey is LKWRHUMLSCGIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(10-6-11)5-8(12)13-9(2,3)4/h7H,5H2,1-4H3.
What are the key properties of tert-butyl 3-isocyanatobutanoate?
tert-butyl 3-isocyanatobutanoate has a molecular weight of 185.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isocyanatobutanoate is sourced from PubChem (CID 84769690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).