3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate

C19H25NO4 — CID 22100528

IUPAC3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C12CCC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-16(21)19-10-9-15(19)11-20(13-19)17(22)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyDCUNANCIRAGDAM-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.38
Rot. Bonds3

About 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate

3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate (PubChem CID 22100528) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
PubChem CID22100528
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C12CCC1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-18(2,3)24-16(21)19-10-9-15(19)11-20(13-19)17(22)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyDCUNANCIRAGDAM-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate (CID 22100528) is 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate is CC(C)(C)OC(=O)C12CCC1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The InChIKey is DCUNANCIRAGDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)24-16(21)19-10-9-15(19)11-20(13-19)17(22)23-12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-tert-butyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 22100528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).