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

C16H20BrNO3 — CID 86606684

IUPACethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCC(O)C1
InChIInChI=1S/C16H20BrNO3/c1-3-21-16(20)11(2)8-12-9-13(17)4-5-15(12)18-7-6-14(19)10-18/h4-5,8-9,14,19H,3,6-7,10H2,1-2H3/b11-8+
InChIKeyQZGCKVNHSGDDJC-DHZHZOJOSA-N
MW354.24 g/mol
LogP2.99
Rot. Bonds4

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

ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (PubChem CID 86606684) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
PubChem CID86606684
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCC(O)C1
InChIInChI=1S/C16H20BrNO3/c1-3-21-16(20)11(2)8-12-9-13(17)4-5-15(12)18-7-6-14(19)10-18/h4-5,8-9,14,19H,3,6-7,10H2,1-2H3/b11-8+
InChIKeyQZGCKVNHSGDDJC-DHZHZOJOSA-N
XLogP2.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate (CID 86606684) is ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(Br)ccc1N1CCC(O)C1.
What is the InChIKey of ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
The InChIKey is QZGCKVNHSGDDJC-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-21-16(20)11(2)8-12-9-13(17)4-5-15(12)18-7-6-14(19)10-18/h4-5,8-9,14,19H,3,6-7,10H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate has a molecular weight of 354.24 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-bromo-2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 86606684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).