(E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid

C14H27NO3 — CID 144897436

IUPAC(E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid
SMILESCC/C=C/OC(C)(C)C.CN1CCCC1C(=O)O
InChIInChI=1S/C8H16O.C6H11NO2/c1-5-6-7-9-8(2,3)4;1-7-4-2-3-5(7)6(8)9/h6-7H,5H2,1-4H3;5H,2-4H2,1H3,(H,8,9)/b7-6+;
InChIKeyBQMCGEDDCVSOGF-UHDJGPCESA-N
MW257.37 g/mol
LogP2.89
Rot. Bonds3

About (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid

(E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid (PubChem CID 144897436) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid
PubChem CID144897436
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid
SMILESCC/C=C/OC(C)(C)C.CN1CCCC1C(=O)O
InChIInChI=1S/C8H16O.C6H11NO2/c1-5-6-7-9-8(2,3)4;1-7-4-2-3-5(7)6(8)9/h6-7H,5H2,1-4H3;5H,2-4H2,1H3,(H,8,9)/b7-6+;
InChIKeyBQMCGEDDCVSOGF-UHDJGPCESA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
hydron;1-methylpiperidine-2-carboxylic acid;chloride
CID 44558462
(2S)-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 89393310
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal
CID 143105451
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382
1-(1-methylpyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 110837392

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid (CID 144897436) is (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid is CC/C=C/OC(C)(C)C.CN1CCCC1C(=O)O.
What is the InChIKey of (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BQMCGEDDCVSOGF-UHDJGPCESA-N. The full InChI is InChI=1S/C8H16O.C6H11NO2/c1-5-6-7-9-8(2,3)4;1-7-4-2-3-5(7)6(8)9/h6-7H,5H2,1-4H3;5H,2-4H2,1H3,(H,8,9)/b7-6+;.
What are the key properties of (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid?
(E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144897436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).