1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid

C16H19F2NO2 — CID 122124531

IUPAC1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C/C=C/c1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO2/c1-11-4-5-13(16(20)21)10-19(11)8-2-3-12-6-7-14(17)9-15(12)18/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,20,21)/b3-2+
InChIKeyRPWOFYGHZPBIGQ-NSCUHMNNSA-N
MW295.33 g/mol
LogP3.16
Rot. Bonds4

About 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid

1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124531) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122124531
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C/C=C/c1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO2/c1-11-4-5-13(16(20)21)10-19(11)8-2-3-12-6-7-14(17)9-15(12)18/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,20,21)/b3-2+
InChIKeyRPWOFYGHZPBIGQ-NSCUHMNNSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-2,5-dimethylpiperazine
CID 120906011
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-(5-fluoro-2-iodobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122113714
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084199
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113095
1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122114260
2-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-methylamino]propanoic acid
CID 122036742
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113479
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid (CID 122124531) is 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C/C=C/c1ccc(F)cc1F.
What is the InChIKey of 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is RPWOFYGHZPBIGQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-11-4-5-13(16(20)21)10-19(11)8-2-3-12-6-7-14(17)9-15(12)18/h2-3,6-7,9,11,13H,4-5,8,10H2,1H3,(H,20,21)/b3-2+.
What are the key properties of 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid?
1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).