tert-butyl 3-isocyanatopropanoate

C8H13NO3 — CID 44721307

IUPACtert-butyl 3-isocyanatopropanoate
SMILESCC(C)(C)OC(=O)CCN=C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)12-7(11)4-5-9-6-10/h4-5H2,1-3H3
InChIKeyIFNFFMRMBNUHNE-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.05
Rot. Bonds3

About tert-butyl 3-isocyanatopropanoate

tert-butyl 3-isocyanatopropanoate (PubChem CID 44721307) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is tert-butyl 3-isocyanatopropanoate.

Molecular Properties

Compound Nametert-butyl 3-isocyanatopropanoate
PubChem CID44721307
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nametert-butyl 3-isocyanatopropanoate
SMILESCC(C)(C)OC(=O)CCN=C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)12-7(11)4-5-9-6-10/h4-5H2,1-3H3
InChIKeyIFNFFMRMBNUHNE-UHFFFAOYSA-N
XLogP1.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.05
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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Related Compounds

Tert-butyl 3-isothiocyanatopropionate
CID 2757291
tert-Butyl 3-isocyanopropionate
CID 2769438
2-Methylpropyl N-(oxomethylidene)-beta-alaninate
CID 53999345
Tert-butyl 3-isocyanato-2-methylpropanoate
CID 84769691
Ethyl 3-isocyanato-2,2-dimethylpropanoate
CID 101499562
Methylidyne-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium
CID 117672355
Tert butyl 3-isocyanato-2,2-dimethylpropanoate
CID 131749627
2-methylpropyl (2S)-3-isocyanato-2-methylpropanoate
CID 134458424
(1-Isocyanato-2-methylpropan-2-yl) propanoate
CID 141061040
tert-butyl (3R)-3-isocyanatobutanoate
CID 10679085
Tert-butyl 3-(methylideneamino)propanoate
CID 53443513
Tert-butyl 3-isocyanatobutanoate
CID 84769690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-isocyanatopropanoate?
The IUPAC name of tert-butyl 3-isocyanatopropanoate (CID 44721307) is tert-butyl 3-isocyanatopropanoate.
What is the SMILES notation for tert-butyl 3-isocyanatopropanoate?
The canonical SMILES for tert-butyl 3-isocyanatopropanoate is CC(C)(C)OC(=O)CCN=C=O.
What is the InChIKey of tert-butyl 3-isocyanatopropanoate?
The InChIKey is IFNFFMRMBNUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)4-5-9-6-10/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3-isocyanatopropanoate?
tert-butyl 3-isocyanatopropanoate has a molecular weight of 171.20 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isocyanatopropanoate is sourced from PubChem (CID 44721307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).