ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate

C16H20BrNO4 — CID 135076181

IUPACethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCN1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H20BrNO4/c1-4-22-16(19)8-11-6-5-7-18(11)13-10-15(21-3)14(20-2)9-12(13)17/h8-10H,4-7H2,1-3H3/b11-8+
InChIKeyOZTZIOWFJGJYJH-DHZHZOJOSA-N
MW370.24 g/mol
LogP3.51
Rot. Bonds5

About ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate

ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate (PubChem CID 135076181) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate
PubChem CID135076181
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Nameethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCN1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H20BrNO4/c1-4-22-16(19)8-11-6-5-7-18(11)13-10-15(21-3)14(20-2)9-12(13)17/h8-10H,4-7H2,1-3H3/b11-8+
InChIKeyOZTZIOWFJGJYJH-DHZHZOJOSA-N
XLogP3.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate (CID 135076181) is ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate is CCOC(=O)/C=C1\CCCN1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate?
The InChIKey is OZTZIOWFJGJYJH-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-4-22-16(19)8-11-6-5-7-18(11)13-10-15(21-3)14(20-2)9-12(13)17/h8-10H,4-7H2,1-3H3/b11-8+.
What are the key properties of ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate?
ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate has a molecular weight of 370.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate is sourced from PubChem (CID 135076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).