ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate

C20H23NO2 — CID 16663440

IUPACethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate
SMILESCCOC(=O)/C=C1\C=C2CN(Cc3ccccc3)CC2=CCC1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)12-17-9-6-10-18-14-21(15-19(18)11-17)13-16-7-4-3-5-8-16/h3-5,7-8,10-12H,2,6,9,13-15H2,1H3/b17-12-
InChIKeyUQFRQPUSXMCYER-ATVHPVEESA-N
MW309.41 g/mol
LogP3.64
Rot. Bonds4

About ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate

ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate (PubChem CID 16663440) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate
PubChem CID16663440
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate
SMILESCCOC(=O)/C=C1\C=C2CN(Cc3ccccc3)CC2=CCC1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)12-17-9-6-10-18-14-21(15-19(18)11-17)13-16-7-4-3-5-8-16/h3-5,7-8,10-12H,2,6,9,13-15H2,1H3/b17-12-
InChIKeyUQFRQPUSXMCYER-ATVHPVEESA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-benzyl-5-methoxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
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Cinnamic acid, 3-(diethylamino)propyl ester
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1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 44139789
Benzyl-dimethyl-(11-prop-2-enoyloxyundecyl)azanium bromide
CID 44139939
Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
CID 10377866
Benzyldiethyl(2-((2-methyl-1-oxoallyl)oxy)ethyl)ammonium chloride
CID 3016458

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate (CID 16663440) is ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate is CCOC(=O)/C=C1\C=C2CN(Cc3ccccc3)CC2=CCC1.
What is the InChIKey of ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate?
The InChIKey is UQFRQPUSXMCYER-ATVHPVEESA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-23-20(22)12-17-9-6-10-18-14-21(15-19(18)11-17)13-16-7-4-3-5-8-16/h3-5,7-8,10-12H,2,6,9,13-15H2,1H3/b17-12-.
What are the key properties of ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate?
ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate has a molecular weight of 309.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate is sourced from PubChem (CID 16663440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).