benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

C29H28N4O5 — CID 158951254

IUPACbenzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)NN)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4O5/c1-29(18-37-28(36)32-30)17-23-22(16-21-14-8-9-15-31-21)26(34)33(23)25(29)27(35)38-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,23-25H,17-18,30H2,1H3,(H,32,36)/b22-16+/t23?,25-,29-/m0/s1
InChIKeyJLLLAJDTYILPRC-UBYBVCRBSA-N
MW512.57 g/mol
LogP3.39
Rot. Bonds7

About benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 158951254) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID158951254
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Namebenzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)NN)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4O5/c1-29(18-37-28(36)32-30)17-23-22(16-21-14-8-9-15-31-21)26(34)33(23)25(29)27(35)38-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,23-25H,17-18,30H2,1H3,(H,32,36)/b22-16+/t23?,25-,29-/m0/s1
InChIKeyJLLLAJDTYILPRC-UBYBVCRBSA-N
XLogP3.39
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 158951254) is benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(=O)NN)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JLLLAJDTYILPRC-UBYBVCRBSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-29(18-37-28(36)32-30)17-23-22(16-21-14-8-9-15-31-21)26(34)33(23)25(29)27(35)38-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,23-25H,17-18,30H2,1H3,(H,32,36)/b22-16+/t23?,25-,29-/m0/s1.
What are the key properties of benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 158951254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).