dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate

C12H15NO4 — CID 5374413

IUPACdimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C/C(=C(/C)N)C(C(=O)OC)=C1C
InChIInChI=1S/C12H15NO4/c1-6-8(11(14)16-3)5-9(7(2)13)10(6)12(15)17-4/h5H,13H2,1-4H3/b9-7+
InChIKeyFGJWJIGRYXVFMM-VQHVLOKHSA-N
MW237.25 g/mol
LogP0.82
Rot. Bonds2

About dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate

dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate (PubChem CID 5374413) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate
PubChem CID5374413
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namedimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C/C(=C(/C)N)C(C(=O)OC)=C1C
InChIInChI=1S/C12H15NO4/c1-6-8(11(14)16-3)5-9(7(2)13)10(6)12(15)17-4/h5H,13H2,1-4H3/b9-7+
InChIKeyFGJWJIGRYXVFMM-VQHVLOKHSA-N
XLogP0.82
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Cyclopentadiene-1,3-dicarboxylic acid, 5-[1-(dimethylamino)ethylidene]-2-methyl-, dimethyl ester
CID 5363348
1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
1,3-Cyclopentadiene-1,3-dicarboxylic acid, 2-methyl-5-[1-(methylamino)ethylidene]-, dimethyl ester
CID 5375109
Methyl 3-aminocyclopenta-1,3-diene-1-carboxylate
CID 20619345
Methyl 4-aminocyclopenta-1,3-diene-1-carboxylate
CID 55284515
Ethyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58182888
Methyl 2-aminocyclopenta-1,3-diene-1-carboxylate
CID 58717205
dimethyl (E,4Z)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate
CID 59842372
Methyl 4-acetyl-5-aminohexa-2,4-dienoate
CID 71409380
dimethyl (E,4E)-4-[amino(cyclopropyl)methylidene]pent-2-enedioate
CID 71609009
4-(1-Amino-1-cyclopropyl-methylene)-pent-2-enedioic acid dimethyl ester
CID 72576455
5-ethyl 1-methyl (2E,4Z)-4-(1-aminoethylidene)pent-2-enedioate
CID 86681478

Frequently Asked Questions

What is the IUPAC name of dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate (CID 5374413) is dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate is COC(=O)C1=C/C(=C(/C)N)C(C(=O)OC)=C1C.
What is the InChIKey of dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate?
The InChIKey is FGJWJIGRYXVFMM-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H15NO4/c1-6-8(11(14)16-3)5-9(7(2)13)10(6)12(15)17-4/h5H,13H2,1-4H3/b9-7+.
What are the key properties of dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate?
dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5E)-5-(1-aminoethylidene)-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate is sourced from PubChem (CID 5374413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).