trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate

C20H28N2O3 — CID 7530183

IUPACtrans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
SMILESCCCCCC[C@H]1/C(=N/NC(=O)c2ccccc2)CC[C@H]1C(=O)OC
InChIInChI=1S/C20H28N2O3/c1-3-4-5-9-12-16-17(20(24)25-2)13-14-18(16)21-22-19(23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3,(H,22,23)/b21-18+/t16-,17-/m1/s1
InChIKeyBATQKXRPAFSNEO-HSLLHTKSSA-N
MW344.45 g/mol
LogP3.94
Rot. Bonds8

About trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate

trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate (PubChem CID 7530183) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
PubChem CID7530183
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Nametrans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
SMILESCCCCCC[C@H]1/C(=N/NC(=O)c2ccccc2)CC[C@H]1C(=O)OC
InChIInChI=1S/C20H28N2O3/c1-3-4-5-9-12-16-17(20(24)25-2)13-14-18(16)21-22-19(23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3,(H,22,23)/b21-18+/t16-,17-/m1/s1
InChIKeyBATQKXRPAFSNEO-HSLLHTKSSA-N
XLogP3.94
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate (CID 7530183) is trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate is CCCCCC[C@H]1/C(=N/NC(=O)c2ccccc2)CC[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
The InChIKey is BATQKXRPAFSNEO-HSLLHTKSSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-4-5-9-12-16-17(20(24)25-2)13-14-18(16)21-22-19(23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3,(H,22,23)/b21-18+/t16-,17-/m1/s1.
What are the key properties of trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate is sourced from PubChem (CID 7530183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).