tert-butyl 3-isocyanopropanoate

C8H13NO2 — CID 2769438

IUPACtert-butyl 3-isocyanopropanoate
SMILES[C-]#[N+]CCC(=O)OC(C)(C)C
InChIInChI=1S/C8H13NO2/c1-8(2,3)11-7(10)5-6-9-4/h5-6H2,1-3H3
InChIKeyKGVVZBHXRXWANI-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl 3-isocyanopropanoate

tert-butyl 3-isocyanopropanoate (PubChem CID 2769438) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is tert-butyl 3-isocyanopropanoate.

Molecular Properties

Compound Nametert-butyl 3-isocyanopropanoate
PubChem CID2769438
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nametert-butyl 3-isocyanopropanoate
SMILES[C-]#[N+]CCC(=O)OC(C)(C)C
InChIInChI=1S/C8H13NO2/c1-8(2,3)11-7(10)5-6-9-4/h5-6H2,1-3H3
InChIKeyKGVVZBHXRXWANI-UHFFFAOYSA-N
XLogP1.64
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.64
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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Related Compounds

Tert-butyl 3-isocyanatopropanoate
CID 44721307
Tert-butyl 3-(dimethylamino)propanoate
CID 13312358
Tert-butyl 3-isocyanato-2-methylpropanoate
CID 84769691
N-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]acetonitrilium
CID 89642987
Methylidyne-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium
CID 117672355
Tert-butyl 3-(methylideneamino)propanoate
CID 53443513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-isocyanopropanoate?
The IUPAC name of tert-butyl 3-isocyanopropanoate (CID 2769438) is tert-butyl 3-isocyanopropanoate.
What is the SMILES notation for tert-butyl 3-isocyanopropanoate?
The canonical SMILES for tert-butyl 3-isocyanopropanoate is [C-]#[N+]CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-isocyanopropanoate?
The InChIKey is KGVVZBHXRXWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-8(2,3)11-7(10)5-6-9-4/h5-6H2,1-3H3.
What are the key properties of tert-butyl 3-isocyanopropanoate?
tert-butyl 3-isocyanopropanoate has a molecular weight of 155.20 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isocyanopropanoate is sourced from PubChem (CID 2769438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).