ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate

C17H23NO2 — CID 69301248

IUPACethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-3-20-17(19)14(2)12-15-6-8-16(9-7-15)13-18-10-4-5-11-18/h6-9,12H,3-5,10-11,13H2,1-2H3/b14-12+
InChIKeyDTVMAJQDHZMPND-WYMLVPIESA-N
MW273.38 g/mol
LogP3.25
Rot. Bonds5

About ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate

ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate (PubChem CID 69301248) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
PubChem CID69301248
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-3-20-17(19)14(2)12-15-6-8-16(9-7-15)13-18-10-4-5-11-18/h6-9,12H,3-5,10-11,13H2,1-2H3/b14-12+
InChIKeyDTVMAJQDHZMPND-WYMLVPIESA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.25
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 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide
CID 173425799
ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
CID 24724324
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548
ethyl 2-(1-benzylazepan-3-ylidene)acetate
CID 86619134
ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate
CID 86606639
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate (CID 69301248) is ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(CN2CCCC2)cc1.
What is the InChIKey of ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is DTVMAJQDHZMPND-WYMLVPIESA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-20-17(19)14(2)12-15-6-8-16(9-7-15)13-18-10-4-5-11-18/h6-9,12H,3-5,10-11,13H2,1-2H3/b14-12+.
What are the key properties of ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate?
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 273.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 69301248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).