2-piperidin-3-ylideneacetic acid;hydrochloride

C7H12ClNO2 — CID 134210709

IUPAC2-piperidin-3-ylideneacetic acid;hydrochloride
SMILESCl.O=C(O)C=C1CCCNC1
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h4,8H,1-3,5H2,(H,9,10);1H
InChIKeyPJDFJNPXQLYUNG-UHFFFAOYSA-N
MW177.63 g/mol
LogP0.80
Rot. Bonds1

About 2-piperidin-3-ylideneacetic acid;hydrochloride

2-piperidin-3-ylideneacetic acid;hydrochloride (PubChem CID 134210709) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is 2-piperidin-3-ylideneacetic acid;hydrochloride.

Molecular Properties

Compound Name2-piperidin-3-ylideneacetic acid;hydrochloride
PubChem CID134210709
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name2-piperidin-3-ylideneacetic acid;hydrochloride
SMILESCl.O=C(O)C=C1CCCNC1
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h4,8H,1-3,5H2,(H,9,10);1H
InChIKeyPJDFJNPXQLYUNG-UHFFFAOYSA-N
XLogP0.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.80
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

(2E)-3-(piperidin-4-yl)prop-2-enoic acid
CID 10057737
(Piperidin-4-ylidene)acetic acid
CID 15565784
(e)-2-(Piperidin-3-ylidene)acetic acid trifluoroacetic acid salt
CID 66682741
2-Piperidin-3-ylideneacetic acid;2,2,2-trifluoroacetic acid
CID 66682743
Fluorosulfanyl 2-piperidin-4-ylideneacetate
CID 141854501
2-Fluoro-2-(piperidin-4-ylidene)acetic acid
CID 130778205
(2Z)-2-(3-fluoropiperidin-4-ylidene)acetic acid
CID 175401709
2-(3-Fluoropiperidin-4-ylidene)acetic acid
CID 175401711
(2E)-2-(3-fluoropiperidin-4-ylidene)acetic acid
CID 175401740
3-Piperidin-3-ylprop-2-enoic acid
CID 5245985
2-(1-Methylpiperidin-1-ium-4-ylidene)acetate
CID 7219884
(2Z)-2-piperidin-3-ylideneacetic acid
CID 20140791

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-3-ylideneacetic acid;hydrochloride?
The IUPAC name of 2-piperidin-3-ylideneacetic acid;hydrochloride (CID 134210709) is 2-piperidin-3-ylideneacetic acid;hydrochloride.
What is the SMILES notation for 2-piperidin-3-ylideneacetic acid;hydrochloride?
The canonical SMILES for 2-piperidin-3-ylideneacetic acid;hydrochloride is Cl.O=C(O)C=C1CCCNC1.
What is the InChIKey of 2-piperidin-3-ylideneacetic acid;hydrochloride?
The InChIKey is PJDFJNPXQLYUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h4,8H,1-3,5H2,(H,9,10);1H.
What are the key properties of 2-piperidin-3-ylideneacetic acid;hydrochloride?
2-piperidin-3-ylideneacetic acid;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-3-ylideneacetic acid;hydrochloride is sourced from PubChem (CID 134210709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).