2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid

C8H12FNO2 — CID 175556643

IUPAC2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid
SMILESCN1CCC(=CC(=O)O)C(F)C1
InChIInChI=1S/C8H12FNO2/c1-10-3-2-6(4-8(11)12)7(9)5-10/h4,7H,2-3,5H2,1H3,(H,11,12)
InChIKeyRBBPCMZJQIXZOU-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.67
Rot. Bonds1

About 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid

2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid (PubChem CID 175556643) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid
PubChem CID175556643
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid
SMILESCN1CCC(=CC(=O)O)C(F)C1
InChIInChI=1S/C8H12FNO2/c1-10-3-2-6(4-8(11)12)7(9)5-10/h4,7H,2-3,5H2,1H3,(H,11,12)
InChIKeyRBBPCMZJQIXZOU-UHFFFAOYSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.67
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-(1-Methylpiperidin-4-ylidene)acetic acid
CID 6484196
2-(1-Methylpiperidin-4-ylidene)acetic acid hydrochloride
CID 71758626
(E)-5-(2-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68461369
5-(2-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68461371
(E)-5-(4-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68462438
5-(4-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68462439
(E)-5-(3-fluoropiperidin-1-yl)pent-2-enoic acid
CID 68464760
5-(3-Fluoropiperidin-1-yl)pent-2-enoic acid
CID 68464762
2-[1-(2,2,2-Trifluoroacetyl)piperidin-4-ylidene]acetic acid
CID 87105161
(Z)-2-fluoro-3-(1-methylpiperidin-3-yl)prop-2-enoic acid
CID 115017252
(4Z)-3-fluoro-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
CID 118385494
(E)-5-(4,4-difluoropiperidin-1-yl)pent-2-enoic acid
CID 129219831

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid?
The IUPAC name of 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid (CID 175556643) is 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid.
What is the SMILES notation for 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid?
The canonical SMILES for 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid is CN1CCC(=CC(=O)O)C(F)C1.
What is the InChIKey of 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid?
The InChIKey is RBBPCMZJQIXZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-10-3-2-6(4-8(11)12)7(9)5-10/h4,7H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid?
2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid has a molecular weight of 173.19 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1-methylpiperidin-4-ylidene)acetic acid is sourced from PubChem (CID 175556643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).