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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Related Compounds

ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate
CID 135076180
ethyl (2E)-2-[1-(4-chlorophenyl)pyrrolidin-2-ylidene]acetate
CID 11065361
1-(4-bromo-2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 15154182
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
CID 11389929
methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate
CID 11289077
ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
CID 68629017
ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate
CID 101172276
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl 2-(6-methoxy-5-methyl-1,2-dihydropyrrolo[1,2-a]indol-3-ylidene)acetate
CID 67249397
ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164615
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
CID 59854860

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).