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

C17H22BrNO3 — CID 91327228

IUPACethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(Br)ccc1N1CCC(OC)C1
InChIInChI=1S/C17H22BrNO3/c1-4-22-17(20)12(2)9-13-10-14(18)5-6-16(13)19-8-7-15(11-19)21-3/h5-6,9-10,15H,4,7-8,11H2,1-3H3
InChIKeyKFDRCNRJAOUTRN-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.64
Rot. Bonds5

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

ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (PubChem CID 91327228) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
PubChem CID91327228
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nameethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1cc(Br)ccc1N1CCC(OC)C1
InChIInChI=1S/C17H22BrNO3/c1-4-22-17(20)12(2)9-13-10-14(18)5-6-16(13)19-8-7-15(11-19)21-3/h5-6,9-10,15H,4,7-8,11H2,1-3H3
InChIKeyKFDRCNRJAOUTRN-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (CID 91327228) is ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1cc(Br)ccc1N1CCC(OC)C1.
What is the InChIKey of ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The InChIKey is KFDRCNRJAOUTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-4-22-17(20)12(2)9-13-10-14(18)5-6-16(13)19-8-7-15(11-19)21-3/h5-6,9-10,15H,4,7-8,11H2,1-3H3.
What are the key properties of ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate has a molecular weight of 368.27 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 91327228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).