7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

C22H29NO6 — CID 10739923

IUPAC7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)C[C@H]1C[C@]2(C(=O)OC(C)(C)C)CC[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-21(2,3)29-19(25)22-11-10-17(16(13-22)12-18(24)27-4)23(22)20(26)28-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-,17+,22-/m0/s1
InChIKeyIMUJPQHKUUBPEJ-JKSBSHDWSA-N
MW403.48 g/mol
LogP3.45
Rot. Bonds5

About 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (PubChem CID 10739923) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
PubChem CID10739923
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)C[C@H]1C[C@]2(C(=O)OC(C)(C)C)CC[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO6/c1-21(2,3)29-19(25)22-11-10-17(16(13-22)12-18(24)27-4)23(22)20(26)28-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-,17+,22-/m0/s1
InChIKeyIMUJPQHKUUBPEJ-JKSBSHDWSA-N
XLogP3.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (CID 10739923) is 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is COC(=O)C[C@H]1C[C@]2(C(=O)OC(C)(C)C)CC[C@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The InChIKey is IMUJPQHKUUBPEJ-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H29NO6/c1-21(2,3)29-19(25)22-11-10-17(16(13-22)12-18(24)27-4)23(22)20(26)28-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3/t16-,17+,22-/m0/s1.
What are the key properties of 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 1-O-tert-butyl (1S,3R,4R)-3-(2-methoxy-2-oxoethyl)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is sourced from PubChem (CID 10739923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).