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

C19H25NO4 — CID 141490174

IUPAC2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-14-9-10-16(20)15(11-14)17(21)23-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyGPSRDSOKYLOGHB-HRCADAONSA-N
MW331.41 g/mol
LogP3.52
Rot. Bonds3

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

2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (PubChem CID 141490174) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
PubChem CID141490174
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-14-9-10-16(20)15(11-14)17(21)23-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyGPSRDSOKYLOGHB-HRCADAONSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The IUPAC name of 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate (CID 141490174) is 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The canonical SMILES for 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)OCc1ccccc1)C2.
What is the InChIKey of 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
The InChIKey is GPSRDSOKYLOGHB-HRCADAONSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-14-9-10-16(20)15(11-14)17(21)23-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate?
2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 7-O-tert-butyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate is sourced from PubChem (CID 141490174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).