3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid

C12H21NO2 — CID 117268307

IUPAC3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(C(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-9(2)13-6-4-11(5-7-13)10(3)8-12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKeyGEQOADGTVREEEL-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds4

About 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid

3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid (PubChem CID 117268307) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid
PubChem CID117268307
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(C(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-9(2)13-6-4-11(5-7-13)10(3)8-12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKeyGEQOADGTVREEEL-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(1-Azabicyclo[2.2.2]oct-2-en-3-yl)propanoic acid
CID 89610689
(3E)-3-ethylidene-1,2-dimethylpiperidine-4-carboxylic acid
CID 163906072
2-(1,2,2,3-Tetramethylpiperidin-3-yl)but-3-enoic acid
CID 174480501
3-[1-(2-Methylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 62217167
3-[1-(3-Methylbut-2-enyl)piperidin-4-yl]propanoic acid
CID 62217168
3-(1-Butan-2-ylpiperidin-4-yl)propanoic acid
CID 62217527
3-(1-But-3-en-2-ylpiperidin-4-yl)propanoic acid
CID 62382698
2-(1-But-3-en-2-ylpiperidin-3-yl)acetic acid
CID 62690092
2-[1-(2-Methylprop-2-enyl)piperidin-3-yl]acetic acid
CID 62690975

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid?
The IUPAC name of 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid (CID 117268307) is 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid?
The canonical SMILES for 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid is C=C(CC(=O)O)C1CCN(C(C)C)CC1.
What is the InChIKey of 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid?
The InChIKey is GEQOADGTVREEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)13-6-4-11(5-7-13)10(3)8-12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid?
3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpiperidin-4-yl)but-3-enoic acid is sourced from PubChem (CID 117268307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).