tert-butyl 2-isocyanatopropanoate;hydrochloride

C8H14ClNO3 — CID 140971784

IUPACtert-butyl 2-isocyanatopropanoate;hydrochloride
SMILESCC(N=C=O)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-6(9-5-10)7(11)12-8(2,3)4;/h6H,1-4H3;1H
InChIKeyWGDVWDCXPIEJCG-UHFFFAOYSA-N
MW207.66 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl 2-isocyanatopropanoate;hydrochloride

tert-butyl 2-isocyanatopropanoate;hydrochloride (PubChem CID 140971784) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is tert-butyl 2-isocyanatopropanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-isocyanatopropanoate;hydrochloride
PubChem CID140971784
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Nametert-butyl 2-isocyanatopropanoate;hydrochloride
SMILESCC(N=C=O)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C8H13NO3.ClH/c1-6(9-5-10)7(11)12-8(2,3)4;/h6H,1-4H3;1H
InChIKeyWGDVWDCXPIEJCG-UHFFFAOYSA-N
XLogP1.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 51.47
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 2-isocyanatopropanoate;hydrochloride?
The IUPAC name of tert-butyl 2-isocyanatopropanoate;hydrochloride (CID 140971784) is tert-butyl 2-isocyanatopropanoate;hydrochloride.
What is the SMILES notation for tert-butyl 2-isocyanatopropanoate;hydrochloride?
The canonical SMILES for tert-butyl 2-isocyanatopropanoate;hydrochloride is CC(N=C=O)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 2-isocyanatopropanoate;hydrochloride?
The InChIKey is WGDVWDCXPIEJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.ClH/c1-6(9-5-10)7(11)12-8(2,3)4;/h6H,1-4H3;1H.
What are the key properties of tert-butyl 2-isocyanatopropanoate;hydrochloride?
tert-butyl 2-isocyanatopropanoate;hydrochloride has a molecular weight of 207.66 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-isocyanatopropanoate;hydrochloride is sourced from PubChem (CID 140971784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).