(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid

C16H18FNO3 — CID 119173682

IUPAC(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FNO3/c17-14-8-6-12(7-9-14)3-1-5-15(19)18-10-2-4-13(11-18)16(20)21/h1,3,6-9,13H,2,4-5,10-11H2,(H,20,21)/b3-1+/t13-/m0/s1
InChIKeyPJMUSCIGWBUGEZ-CHWPNHQFSA-N
MW291.32 g/mol
LogP2.55
Rot. Bonds4

About (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid

(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid (PubChem CID 119173682) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
PubChem CID119173682
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FNO3/c17-14-8-6-12(7-9-14)3-1-5-15(19)18-10-2-4-13(11-18)16(20)21/h1,3,6-9,13H,2,4-5,10-11H2,(H,20,21)/b3-1+/t13-/m0/s1
InChIKeyPJMUSCIGWBUGEZ-CHWPNHQFSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid
CID 129468782
1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 53216073
1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
CID 75483359
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333491
1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122036670
(3R)-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81121086

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid (CID 119173682) is (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)C/C=C/c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid?
The InChIKey is PJMUSCIGWBUGEZ-CHWPNHQFSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-14-8-6-12(7-9-14)3-1-5-15(19)18-10-2-4-13(11-18)16(20)21/h1,3,6-9,13H,2,4-5,10-11H2,(H,20,21)/b3-1+/t13-/m0/s1.
What are the key properties of (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid?
(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).