3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate

C20H25NO4 — CID 67490991

IUPAC3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
SMILESC=C1C[C@@]2(C(=O)OC(C)(C)C)CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C20H25NO4/c1-14-10-20(17(22)25-19(2,3)4)13-21(11-16(14)20)18(23)24-12-15-8-6-5-7-9-15/h5-9,16H,1,10-13H2,2-4H3/t16-,20+/m0/s1
InChIKeyFLGFDPWDVSCRRM-OXJNMPFZSA-N
MW343.42 g/mol
LogP3.54
Rot. Bonds3

About 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate

3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate (PubChem CID 67490991) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
PubChem CID67490991
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
SMILESC=C1C[C@@]2(C(=O)OC(C)(C)C)CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C20H25NO4/c1-14-10-20(17(22)25-19(2,3)4)13-21(11-16(14)20)18(23)24-12-15-8-6-5-7-9-15/h5-9,16H,1,10-13H2,2-4H3/t16-,20+/m0/s1
InChIKeyFLGFDPWDVSCRRM-OXJNMPFZSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate (CID 67490991) is 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate is C=C1C[C@@]2(C(=O)OC(C)(C)C)CN(C(=O)OCc3ccccc3)C[C@@H]12.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
The InChIKey is FLGFDPWDVSCRRM-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-10-20(17(22)25-19(2,3)4)13-21(11-16(14)20)18(23)24-12-15-8-6-5-7-9-15/h5-9,16H,1,10-13H2,2-4H3/t16-,20+/m0/s1.
What are the key properties of 3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate?
3-O-benzyl 1-O-tert-butyl (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.54, 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 (1S,5S)-6-methylidene-3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate is sourced from PubChem (CID 67490991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).