(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid

C12H17NO6 — CID 174157501

IUPAC(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)/C=C1\C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C12H17NO6/c1-12(2,3)19-9(14)5-7-4-8(10(15)16)13(6-7)11(17)18/h5,8H,4,6H2,1-3H3,(H,15,16)(H,17,18)/b7-5+/t8-/m0/s1
InChIKeyMEYLWNZAEVKNHX-IVGLGHLBSA-N
MW271.27 g/mol
LogP1.09
Rot. Bonds2

About (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid

(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 174157501) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
PubChem CID174157501
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)/C=C1\C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C12H17NO6/c1-12(2,3)19-9(14)5-7-4-8(10(15)16)13(6-7)11(17)18/h5,8H,4,6H2,1-3H3,(H,15,16)(H,17,18)/b7-5+/t8-/m0/s1
InChIKeyMEYLWNZAEVKNHX-IVGLGHLBSA-N
XLogP1.09
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid
CID 69249067
tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 59681849
(2S)-4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166139554
4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171617348
tert-butyl 2-cyclobutylideneacetate;formic acid
CID 162050243
(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59166775
(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
CID 69088682
2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
CID 69088683
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid (CID 174157501) is (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid is CC(C)(C)OC(=O)/C=C1\C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is MEYLWNZAEVKNHX-IVGLGHLBSA-N. The full InChI is InChI=1S/C12H17NO6/c1-12(2,3)19-9(14)5-7-4-8(10(15)16)13(6-7)11(17)18/h5,8H,4,6H2,1-3H3,(H,15,16)(H,17,18)/b7-5+/t8-/m0/s1.
What are the key properties of (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid?
(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 174157501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).