5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

C19H29NO6 — CID 71814225

IUPAC5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCCOC(=O)[C@]1(C)[C@H]2[C@H]3[C@@H](N(C(=O)OC(C)(C)C)[C@H]21)[C@]3(C)C(=O)OCC
InChIInChI=1S/C19H29NO6/c1-8-24-14(21)18(6)10-11-13(19(11,7)15(22)25-9-2)20(12(10)18)16(23)26-17(3,4)5/h10-13H,8-9H2,1-7H3/t10-,11-,12+,13+,18+,19+/m0/s1
InChIKeyKUKPDMLEZYOLOI-NSVSTSLTSA-N
MW367.44 g/mol
LogP2.37
Rot. Bonds4

About 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (PubChem CID 71814225) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
PubChem CID71814225
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCCOC(=O)[C@]1(C)[C@H]2[C@H]3[C@@H](N(C(=O)OC(C)(C)C)[C@H]21)[C@]3(C)C(=O)OCC
InChIInChI=1S/C19H29NO6/c1-8-24-14(21)18(6)10-11-13(19(11,7)15(22)25-9-2)20(12(10)18)16(23)26-17(3,4)5/h10-13H,8-9H2,1-7H3/t10-,11-,12+,13+,18+,19+/m0/s1
InChIKeyKUKPDMLEZYOLOI-NSVSTSLTSA-N
XLogP2.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 135069872
tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 139050060
8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate
CID 166523941
8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-1',8-dicarboxylate
CID 172774873
5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3R,4R,6R,7R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 10781320
5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 15450601

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (CID 71814225) is 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is CCOC(=O)[C@]1(C)[C@H]2[C@H]3[C@@H](N(C(=O)OC(C)(C)C)[C@H]21)[C@]3(C)C(=O)OCC.
What is the InChIKey of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The InChIKey is KUKPDMLEZYOLOI-NSVSTSLTSA-N. The full InChI is InChI=1S/C19H29NO6/c1-8-24-14(21)18(6)10-11-13(19(11,7)15(22)25-9-2)20(12(10)18)16(23)26-17(3,4)5/h10-13H,8-9H2,1-7H3/t10-,11-,12+,13+,18+,19+/m0/s1.
What are the key properties of 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate has a molecular weight of 367.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R,7R)-3,7-dimethyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is sourced from PubChem (CID 71814225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).