2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid

C12H21NO2 — CID 103498201

IUPAC2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9(2)11-4-6-13(7-5-11)8-10(3)12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKeyWBUHVYZEJLQKBT-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.00
Rot. Bonds4

About 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid

2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 103498201) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid
PubChem CID103498201
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(C(C)C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9(2)11-4-6-13(7-5-11)8-10(3)12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15)
InChIKeyWBUHVYZEJLQKBT-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoic acid
CID 112626149
1-cyclopentyl-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103498957
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]prop-2-enoic acid
CID 102959425
1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-1-yl]butan-2-one
CID 178000182
ethane;1-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperazin-1-yl]propan-2-one
CID 178000127
ethane;1-[(3Z,5Z)-5-methyl-2-methylidenehepta-3,5-dienyl]-4-propan-2-ylpiperidine
CID 176983702
6-(4-propan-2-ylpiperidin-1-yl)hexan-1-ol
CID 103738002
4-(4-propan-2-ylpiperidin-1-yl)butan-2-one
CID 57238765
1-(oxolan-3-yl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103498923
2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 20811818
1-(4-propan-2-ylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103499002
1-cyclopentyl-2-(3-propan-2-ylpyrrolidin-1-yl)ethanone
CID 104751088

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid (CID 103498201) is 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid is C=C(CN1CCC(C(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is WBUHVYZEJLQKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)11-4-6-13(7-5-11)8-10(3)12(14)15/h9,11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid?
2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 103498201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).