4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C12H19NO4 — CID 101354393

IUPAC4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESC=C1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h9H,1,5-7H2,2-4H3,(H,14,15)
InChIKeyIDUPJBBZYMOVHP-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.03
Rot. Bonds1

About 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 101354393) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
PubChem CID101354393
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
SMILESC=C1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h9H,1,5-7H2,2-4H3,(H,14,15)
InChIKeyIDUPJBBZYMOVHP-UHFFFAOYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Tert-butoxy)carbonyl]piperidine-2-carboxylic acid
CID 581831
(2R)-1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid
CID 688618
(2S)-1-((tert-butoxy)carbonyl)piperidine-2-carboxylic acid
CID 688617
1-((Tert-butoxy)carbonyl)-2-(prop-2-en-1-yl)piperidine-2-carboxylic acid
CID 11161531
(S)-1-(tert-Butoxycarbonyl)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 22885597
1-Tert-butoxycarbonyl-5-fluoro-piperidine-2-carboxylic acid
CID 83853679
(2R,4R)-1-[(tert-Butoxy)carbonyl]-4-fluoropiperidine-2-carboxylic acid
CID 98008562
(2S,5R)-1-(tert-Butoxycarbonyl)-5-fluoropiperidine-2-carboxylic acid
CID 145709561
(2R,5R)-1-[(tert-Butoxy)carbonyl]-5-fluoropiperidine-2-carboxylic acid
CID 145709626
3-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 151776739
(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 153983677
(5R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 172392705

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 101354393) is 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is C=C1CCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.
What is the InChIKey of 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
The InChIKey is IDUPJBBZYMOVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h9H,1,5-7H2,2-4H3,(H,14,15).
What are the key properties of 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?
4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 101354393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).