1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid

C16H18FNO3 — CID 114421740

IUPAC1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)/C=C/c2cccc(F)c2)C(C(=O)O)C1
InChIInChI=1S/C16H18FNO3/c1-11-7-8-18(14(9-11)16(20)21)15(19)6-5-12-3-2-4-13(17)10-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,21)/b6-5+
InChIKeyMRXVZIUIXSZIFZ-AATRIKPKSA-N
MW291.32 g/mol
LogP2.55
Rot. Bonds3

About 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid

1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114421740) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114421740
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)/C=C/c2cccc(F)c2)C(C(=O)O)C1
InChIInChI=1S/C16H18FNO3/c1-11-7-8-18(14(9-11)16(20)21)15(19)6-5-12-3-2-4-13(17)10-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,21)/b6-5+
InChIKeyMRXVZIUIXSZIFZ-AATRIKPKSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.55
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

(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102738505
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
1-[3-(3-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897286
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
1-[2-(4-fluorophenyl)acetyl]-4-methylpiperidine-2-carboxylic acid
CID 114421350
(3R,6R)-1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 95146129
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 102775794
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid (CID 114421740) is 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(C(=O)/C=C/c2cccc(F)c2)C(C(=O)O)C1.
What is the InChIKey of 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is MRXVZIUIXSZIFZ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-11-7-8-18(14(9-11)16(20)21)15(19)6-5-12-3-2-4-13(17)10-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,21)/b6-5+.
What are the key properties of 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid?
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114421740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).