ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane

C19H26BrNO5 — CID 139231254

IUPACethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane
SMILESCCOC(=O)/C=C1\[C@@H]2OC(C)(C)O[C@@H]2CN1c1ccccc1Br.COC
InChIInChI=1S/C17H20BrNO4.C2H6O/c1-4-21-15(20)9-13-16-14(22-17(2,3)23-16)10-19(13)12-8-6-5-7-11(12)18;1-3-2/h5-9,14,16H,4,10H2,1-3H3;1-2H3/b13-9+;/t14-,16+;/m1./s1
InChIKeyKVWXGVXUFABGQB-DRLIACKCSA-N
MW428.32 g/mol
LogP3.50
Rot. Bonds3

About ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane

ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane (PubChem CID 139231254) has the molecular formula C19H26BrNO5 and a molecular weight of 428.32 g/mol. Its IUPAC name is ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane.

Molecular Properties

Compound Nameethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane
PubChem CID139231254
Molecular FormulaC19H26BrNO5
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Nameethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane
SMILESCCOC(=O)/C=C1\[C@@H]2OC(C)(C)O[C@@H]2CN1c1ccccc1Br.COC
InChIInChI=1S/C17H20BrNO4.C2H6O/c1-4-21-15(20)9-13-16-14(22-17(2,3)23-16)10-19(13)12-8-6-5-7-11(12)18;1-3-2/h5-9,14,16H,4,10H2,1-3H3;1-2H3/b13-9+;/t14-,16+;/m1./s1
InChIKeyKVWXGVXUFABGQB-DRLIACKCSA-N
XLogP3.50
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane with MolForge

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Related Compounds

ethyl (2E)-2-[(3aS,6aR)-5-(2-bromo-5-phenylmethoxyphenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate
CID 139231262
ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate
CID 135076180
ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713115
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
ethyl (2E)-2-(4-bromo-2-oxo-1H-indol-3-ylidene)acetate
CID 102205950
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
ethyl (10S,14R)-4,12,12-trimethyl-11,13-dioxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-8-carboxylate
CID 139231242
ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 51935377
(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 52570395
[(3aR,5S,6E,6aR)-6-(2-ethoxy-2-oxoethylidene)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 101040586
ethyl (2Z)-2-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-2-ylidene]acetate
CID 102321743
ethyl (2S,6S,8S,12R)-4,10-bis(2-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766611

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane?
The IUPAC name of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane (CID 139231254) is ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane.
What is the SMILES notation for ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane?
The canonical SMILES for ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane is CCOC(=O)/C=C1\[C@@H]2OC(C)(C)O[C@@H]2CN1c1ccccc1Br.COC.
What is the InChIKey of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane?
The InChIKey is KVWXGVXUFABGQB-DRLIACKCSA-N. The full InChI is InChI=1S/C17H20BrNO4.C2H6O/c1-4-21-15(20)9-13-16-14(22-17(2,3)23-16)10-19(13)12-8-6-5-7-11(12)18;1-3-2/h5-9,14,16H,4,10H2,1-3H3;1-2H3/b13-9+;/t14-,16+;/m1./s1.
What are the key properties of ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane?
ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane has a molecular weight of 428.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane is sourced from PubChem (CID 139231254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).