[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride

C8H16ClNO4 — CID 23087927

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
SMILESCCC(=O)ONC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-5-6(10)13-9-7(11)12-8(2,3)4;/h5H2,1-4H3,(H,9,11);1H
InChIKeyGGPKHJVKYYTECS-UHFFFAOYSA-N
MW225.67 g/mol
LogP1.80
Rot. Bonds1

About [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride

[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride (PubChem CID 23087927) has the molecular formula C8H16ClNO4 and a molecular weight of 225.67 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
PubChem CID23087927
Molecular FormulaC8H16ClNO4
Molecular Weight225.67 g/mol
Exact Mass225.08
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
SMILESCCC(=O)ONC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-5-6(10)13-9-7(11)12-8(2,3)4;/h5H2,1-4H3,(H,9,11);1H
InChIKeyGGPKHJVKYYTECS-UHFFFAOYSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid
CID 175358784
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl N-(2-aminoethoxy)carbamate;hydrochloride
CID 135285194
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-(1-aminopentan-2-yloxy)carbamate
CID 105472725
[(2-methylpropan-2-yl)oxycarbonylamino] (2R)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10893135
(prop-1-en-2-ylamino) propanoate
CID 57193180
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)oxycarbamate
CID 10845899
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride (CID 23087927) is [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride is CCC(=O)ONC(=O)OC(C)(C)C.Cl.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride?
The InChIKey is GGPKHJVKYYTECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.ClH/c1-5-6(10)13-9-7(11)12-8(2,3)4;/h5H2,1-4H3,(H,9,11);1H.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride?
[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride has a molecular weight of 225.67 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride is sourced from PubChem (CID 23087927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).