methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate

C20H21NO2 — CID 11098844

IUPACmethyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
SMILESCOC(=O)/C(=C1\CCCN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO2/c1-23-20(22)19(17-11-6-3-7-12-17)18-13-8-14-21(18)15-16-9-4-2-5-10-16/h2-7,9-12H,8,13-15H2,1H3/b19-18+
InChIKeyHZFSOGVOQVPTIW-VHEBQXMUSA-N
MW307.39 g/mol
LogP3.87
Rot. Bonds4

About methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate

methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate (PubChem CID 11098844) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
PubChem CID11098844
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Namemethyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
SMILESCOC(=O)/C(=C1\CCCN1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO2/c1-23-20(22)19(17-11-6-3-7-12-17)18-13-8-14-21(18)15-16-9-4-2-5-10-16/h2-7,9-12H,8,13-15H2,1H3/b19-18+
InChIKeyHZFSOGVOQVPTIW-VHEBQXMUSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.87
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

Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
(1R,5S)-methyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11507148
Ammonium, benzyltriethyl-, benzoate
CID 29692
8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44322218
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
Ethyl 2-acetyl-3-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 372864
Cinnamic acid, beta-(1-pyrrolidinyl)phenethyl ester, hydrochloride
CID 6435779
Methyl 1-benzyl-3-phenylpyrrolidine-3-carboxylate
CID 14476557
Ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate
CID 162647917
Prl-8-53
CID 70700868
Methyl 3-(2-(methyl(phenylmethyl)amino)ethyl)benzoate
CID 39989
methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231737

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate?
The IUPAC name of methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate (CID 11098844) is methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate is COC(=O)/C(=C1\CCCN1Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate?
The InChIKey is HZFSOGVOQVPTIW-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H21NO2/c1-23-20(22)19(17-11-6-3-7-12-17)18-13-8-14-21(18)15-16-9-4-2-5-10-16/h2-7,9-12H,8,13-15H2,1H3/b19-18+.
What are the key properties of methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate?
methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate has a molecular weight of 307.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate is sourced from PubChem (CID 11098844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).