ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate

C17H22BrNO2 — CID 86606664

IUPACethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCC(C)C1
InChIInChI=1S/C17H22BrNO2/c1-4-21-17(20)13(3)9-14-10-15(18)5-6-16(14)19-8-7-12(2)11-19/h5-6,9-10,12H,4,7-8,11H2,1-3H3/b13-9+
InChIKeyJTWJQHWBCPWRJB-UKTHLTGXSA-N
MW352.27 g/mol
LogP4.26
Rot. Bonds4

About ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (PubChem CID 86606664) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
PubChem CID86606664
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nameethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCC(C)C1
InChIInChI=1S/C17H22BrNO2/c1-4-21-17(20)13(3)9-14-10-15(18)5-6-16(14)19-8-7-12(2)11-19/h5-6,9-10,12H,4,7-8,11H2,1-3H3/b13-9+
InChIKeyJTWJQHWBCPWRJB-UKTHLTGXSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (CID 86606664) is ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCC(C)C1.
What is the InChIKey of ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The InChIKey is JTWJQHWBCPWRJB-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-4-21-17(20)13(3)9-14-10-15(18)5-6-16(14)19-8-7-12(2)11-19/h5-6,9-10,12H,4,7-8,11H2,1-3H3/b13-9+.
What are the key properties of ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate has a molecular weight of 352.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 86606664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).