2-(piperidin-3-ylmethyl)prop-2-enoic acid

C9H15NO2 — CID 117266961

IUPAC2-(piperidin-3-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CCCNC1)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)5-8-3-2-4-10-6-8/h8,10H,1-6H2,(H,11,12)
InChIKeyLOTBJZACMGZBAJ-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds3

About 2-(piperidin-3-ylmethyl)prop-2-enoic acid

2-(piperidin-3-ylmethyl)prop-2-enoic acid (PubChem CID 117266961) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-(piperidin-3-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(piperidin-3-ylmethyl)prop-2-enoic acid
PubChem CID117266961
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-(piperidin-3-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CCCNC1)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)5-8-3-2-4-10-6-8/h8,10H,1-6H2,(H,11,12)
InChIKeyLOTBJZACMGZBAJ-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-oxo-2-piperidin-3-ylacetamide
CID 163768787
S-methyl 2-piperidin-3-ylethanethioate
CID 117125822
2-[carboxymethyl-(2-piperidin-3-ylacetyl)amino]acetic acid
CID 63645070
2-piperidin-3-ylprop-2-enoic acid
CID 117266899
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid
CID 68551597
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
piperidin-3-ylmethanol
CID 161361606
(3R)-3-(cyclopentylmethyl)piperidine
CID 94379259
2-piperidin-3-yl-N-prop-2-enylacetamide
CID 62676827
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
cyclobutyl 2-piperidin-3-ylacetate
CID 62690484
N-methyl-2-(piperidin-3-ylmethyl)prop-2-en-1-amine
CID 117266391

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-3-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(piperidin-3-ylmethyl)prop-2-enoic acid (CID 117266961) is 2-(piperidin-3-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(piperidin-3-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(piperidin-3-ylmethyl)prop-2-enoic acid is C=C(CC1CCCNC1)C(=O)O.
What is the InChIKey of 2-(piperidin-3-ylmethyl)prop-2-enoic acid?
The InChIKey is LOTBJZACMGZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(9(11)12)5-8-3-2-4-10-6-8/h8,10H,1-6H2,(H,11,12).
What are the key properties of 2-(piperidin-3-ylmethyl)prop-2-enoic acid?
2-(piperidin-3-ylmethyl)prop-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-3-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 117266961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).