2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate

C13H19NO6 — CID 123309732

IUPAC2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate
SMILES[C-]#[N+]C(CC(=O)OC)(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-12(2,3)20-11(17)13(14-4,7-9(15)18-5)8-10(16)19-6/h7-8H2,1-3,5-6H3
InChIKeyRUZFRCJYKFQTJG-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.11
Rot. Bonds5

About 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate

2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate (PubChem CID 123309732) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate
PubChem CID123309732
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate
SMILES[C-]#[N+]C(CC(=O)OC)(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO6/c1-12(2,3)20-11(17)13(14-4,7-9(15)18-5)8-10(16)19-6/h7-8H2,1-3,5-6H3
InChIKeyRUZFRCJYKFQTJG-UHFFFAOYSA-N
XLogP1.11
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
methyl 3-methyl-3-[[3-methyl-3-[[3-methyl-3-[[3-methyl-3-[[3-methyl-3-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoate
CID 15384249
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
CID 86597609
1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
CID 67174815
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
tert-butyl 2-cyano-2-isocyanopropanoate
CID 10899271
methyl 3,3-dimethylpentanoate
CID 3757207
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl (2R)-5-iodo-2-isocyano-2-(2-oxopropyl)pent-4-enoate
CID 123448172
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate (CID 123309732) is 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate is [C-]#[N+]C(CC(=O)OC)(CC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate?
The InChIKey is RUZFRCJYKFQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-12(2,3)20-11(17)13(14-4,7-9(15)18-5)8-10(16)19-6/h7-8H2,1-3,5-6H3.
What are the key properties of 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate?
2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate has a molecular weight of 285.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 123309732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).