tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate

C17H23NO2 — CID 83851699

IUPACtert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1\CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)11-15-9-10-18(13-15)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3/b15-11+
InChIKeyAMZACOHIYLWDQQ-RVDMUPIBSA-N
MW273.38 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate

tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate (PubChem CID 83851699) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
PubChem CID83851699
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1\CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)11-15-9-10-18(13-15)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3/b15-11+
InChIKeyAMZACOHIYLWDQQ-RVDMUPIBSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.16
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

ethyl 2-(1-benzylazepan-3-ylidene)acetate
CID 86619134
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 66897623
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 97136656
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
1-benzyl-3-[(2-fluorophenyl)methylidene]pyrrolidine
CID 54010458
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate (CID 83851699) is tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate is CC(C)(C)OC(=O)/C=C1\CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate?
The InChIKey is AMZACOHIYLWDQQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)20-16(19)11-15-9-10-18(13-15)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3/b15-11+.
What are the key properties of tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate?
tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate has a molecular weight of 273.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate is sourced from PubChem (CID 83851699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).