2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid

C16H23F2NO3 — CID 172595550

IUPAC2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid
SMILESCC/C(F)=C\C(=C/C(C)F)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C16H23F2NO3/c1-3-14(18)10-13(8-11(2)17)16(22)19-6-4-12(5-7-19)9-15(20)21/h8,10-12H,3-7,9H2,1-2H3,(H,20,21)/b13-8+,14-10+
InChIKeyOPEUQEXYOZZGLB-WCKMZMOMSA-N
MW315.36 g/mol
LogP3.25
Rot. Bonds6

About 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid

2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid (PubChem CID 172595550) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid
PubChem CID172595550
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Name2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid
SMILESCC/C(F)=C\C(=C/C(C)F)C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C16H23F2NO3/c1-3-14(18)10-13(8-11(2)17)16(22)19-6-4-12(5-7-19)9-15(20)21/h8,10-12H,3-7,9H2,1-2H3,(H,20,21)/b13-8+,14-10+
InChIKeyOPEUQEXYOZZGLB-WCKMZMOMSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-Oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid
CID 63279568
2,2-Dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoic acid
CID 65255204
3-methyl-5-oxo-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentanoic acid
CID 113591613
Methyl 2-[1-(2-fluoropent-2-enoyl)piperidin-4-yl]acetate
CID 126828050
methyl 2-[1-[(Z)-2-fluoropent-2-enoyl]piperidin-4-yl]acetate
CID 137835802
1-[(E)-4-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 59745613
2-[1-[(E)-dec-2-enoyl]piperidin-4-yl]acetic acid
CID 72189030
2-(1-Dec-2-enoylpiperidin-4-yl)acetic acid
CID 123923519
2-[1-(3-Cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid
CID 139497437
1-(Cyclohexa-1,5-diene-1-carbonyl)piperidine-3-carboxylic acid
CID 173546573
1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 24702910
(3S)-1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 28200740

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid (CID 172595550) is 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid is CC/C(F)=C\C(=C/C(C)F)C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid?
The InChIKey is OPEUQEXYOZZGLB-WCKMZMOMSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-3-14(18)10-13(8-11(2)17)16(22)19-6-4-12(5-7-19)9-15(20)21/h8,10-12H,3-7,9H2,1-2H3,(H,20,21)/b13-8+,14-10+.
What are the key properties of 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid?
2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 315.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E,2E)-4-fluoro-2-(2-fluoropropylidene)hex-3-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 172595550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).