1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate

C14H22N2O6 — CID 174507153

IUPAC1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate
SMILESCOC(=O)C(C#N)C(N)C(C)(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6/c1-13(2,3)22-12(19)14(4,11(18)21-6)9(16)8(7-15)10(17)20-5/h8-9H,16H2,1-6H3
InChIKeyFOZXHFOSEUUFKA-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.15
Rot. Bonds5

About 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate

1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate (PubChem CID 174507153) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate
PubChem CID174507153
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate
SMILESCOC(=O)C(C#N)C(N)C(C)(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6/c1-13(2,3)22-12(19)14(4,11(18)21-6)9(16)8(7-15)10(17)20-5/h8-9H,16H2,1-6H3
InChIKeyFOZXHFOSEUUFKA-UHFFFAOYSA-N
XLogP0.15
TPSA128.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate 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

3-Amino-2-methoxycarbonyl-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 152161918

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate (CID 174507153) is 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate is COC(=O)C(C#N)C(N)C(C)(C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate?
The InChIKey is FOZXHFOSEUUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-13(2,3)22-12(19)14(4,11(18)21-6)9(16)8(7-15)10(17)20-5/h8-9H,16H2,1-6H3.
What are the key properties of 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate?
1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate has a molecular weight of 314.34 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 174507153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).