7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate

C15H21NO6 — CID 10733798

IUPAC7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-8-6-7-9(16)11(13(18)21-5)10(8)12(17)20-4/h8-9H,6-7H2,1-5H3/t8-,9+
InChIKeyKMTAOBSHZYPAOP-DTORHVGOSA-N
MW311.33 g/mol
LogP1.41
Rot. Bonds2

About 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate

7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate (PubChem CID 10733798) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate
PubChem CID10733798
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-8-6-7-9(16)11(13(18)21-5)10(8)12(17)20-4/h8-9H,6-7H2,1-5H3/t8-,9+
InChIKeyKMTAOBSHZYPAOP-DTORHVGOSA-N
XLogP1.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.41
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

8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
8-O-tert-butyl 2-O-methyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 126678393
(rac.)-(1R*,5S*)-3-Trifluoromethanesulfonyloxy-8-aza-bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic Acid 8-tert-butyl Ester 2-methyl Ester
CID 131728966
8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 134940191
Methyl 2-(2-methoxycarbonylcyclohexen-1-yl)-2,5-dihydropyrrole-1-carboxylate
CID 135001411
9-O-tert-Butyl 5-O-methyl 9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180350
O9-tert-Butyl O5-methyl (6R)-9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180404
(1R,5S)-8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 10586975
O8-tert-butyl O2-methyl (1R,5S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10825727
8-Tert-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 18401005
8-O-Tert-butyl 3-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 21132365
tert-butyl 2-(5-oxo-2H-furan-4-yl)piperidine-1-carboxylate
CID 54073510

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate (CID 10733798) is 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate?
The InChIKey is KMTAOBSHZYPAOP-DTORHVGOSA-N. The full InChI is InChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-8-6-7-9(16)11(13(18)21-5)10(8)12(17)20-4/h8-9H,6-7H2,1-5H3/t8-,9+.
What are the key properties of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate?
7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate has a molecular weight of 311.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate is sourced from PubChem (CID 10733798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).