2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate

C14H21NO6 — CID 134916361

IUPAC2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate
SMILESCOC(=O)C1C2CC(C(=O)OC)(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-13(2,3)21-12(18)15-9(10(16)19-4)8-6-14(15,7-8)11(17)20-5/h8-9H,6-7H2,1-5H3
InChIKeyQTXRDBLXTXAQEC-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.10
Rot. Bonds2

About 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate

2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate (PubChem CID 134916361) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate
PubChem CID134916361
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate
SMILESCOC(=O)C1C2CC(C(=O)OC)(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-13(2,3)21-12(18)15-9(10(16)19-4)8-6-14(15,7-8)11(17)20-5/h8-9H,6-7H2,1-5H3
InChIKeyQTXRDBLXTXAQEC-UHFFFAOYSA-N
XLogP1.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Di-tert-butyl 2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate
CID 165942567
1-((Tert-butoxy)carbonyl)-5,5-dimethylpyrrolidine-2-carboxylic acid
CID 53415774
2-((Tert-butoxy)carbonyl)-2-azabicyclo(2.1.1)hexane-3-carboxylic acid
CID 83823596
2-Tert-butyl 1-methyl 2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate
CID 12127698
2-((Tert-butoxy)carbonyl)-3-methyl-2-azabicyclo(2.1.1)hexane-1-carboxylic acid
CID 165588630
Methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 75600072
O1-tert-Butyl O2,O5-dimethyl cis-pyrrolidine-1,2,5-tricarboxylate
CID 11066084
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 24776738
O2-tert-butyl O3-methyl 2-azabicyclo[2.1.1]hexane-2,3-dicarboxylate
CID 129987462
2-[(3R,5S)-1-[(tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl]acetic acid
CID 13942761
methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 101367172
N-acetyl-3,5-methanoproline methyl ester
CID 137223005

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate (CID 134916361) is 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate is COC(=O)C1C2CC(C(=O)OC)(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate?
The InChIKey is QTXRDBLXTXAQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-13(2,3)21-12(18)15-9(10(16)19-4)8-6-14(15,7-8)11(17)20-5/h8-9H,6-7H2,1-5H3.
What are the key properties of 2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate?
2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate has a molecular weight of 299.32 g/mol, XLogP of 1.10, 2 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-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate is sourced from PubChem (CID 134916361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).