ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate

C16H19NO2 — CID 25098648

IUPACethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC2C1N2Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-19-15(18)10-13-8-9-14-16(13)17(14)11-12-6-4-3-5-7-12/h3-7,10,14,16H,2,8-9,11H2,1H3/b13-10+
InChIKeyIPJCUEIQWRTYHN-JLHYYAGUSA-N
MW257.33 g/mol
LogP2.52
Rot. Bonds4

About ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate

ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate (PubChem CID 25098648) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate
PubChem CID25098648
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC2C1N2Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-19-15(18)10-13-8-9-14-16(13)17(14)11-12-6-4-3-5-7-12/h3-7,10,14,16H,2,8-9,11H2,1H3/b13-10+
InChIKeyIPJCUEIQWRTYHN-JLHYYAGUSA-N
XLogP2.52
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
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diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
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ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
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ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
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ethyl 2-(1-benzylazepan-3-ylidene)acetate
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ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
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ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate (CID 25098648) is ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate is CCOC(=O)/C=C1\CCC2C1N2Cc1ccccc1.
What is the InChIKey of ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate?
The InChIKey is IPJCUEIQWRTYHN-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-19-15(18)10-13-8-9-14-16(13)17(14)11-12-6-4-3-5-7-12/h3-7,10,14,16H,2,8-9,11H2,1H3/b13-10+.
What are the key properties of ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate?
ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate has a molecular weight of 257.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(6-benzyl-6-azabicyclo[3.1.0]hexan-2-ylidene)acetate is sourced from PubChem (CID 25098648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).