(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride

C19H23ClFNO3S — CID 87662362

IUPAC(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
SMILESCl.O=C(O)C/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C19H22FNO3S.ClH/c20-15-4-2-1-3-14(15)18(19(24)12-5-6-12)21-10-9-16(25)13(11-21)7-8-17(22)23;/h1-4,7,12,16,18,25H,5-6,8-11H2,(H,22,23);1H/b13-7+;
InChIKeySOOGFCPUDJKBBZ-FTPOTTDRSA-N
MW399.92 g/mol
LogP3.67
Rot. Bonds6

About (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride

(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride (PubChem CID 87662362) has the molecular formula C19H23ClFNO3S and a molecular weight of 399.92 g/mol. Its IUPAC name is (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
PubChem CID87662362
Molecular FormulaC19H23ClFNO3S
Molecular Weight399.92 g/mol
Exact Mass399.11
IUPAC Name(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
SMILESCl.O=C(O)C/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C19H22FNO3S.ClH/c20-15-4-2-1-3-14(15)18(19(24)12-5-6-12)21-10-9-16(25)13(11-21)7-8-17(22)23;/h1-4,7,12,16,18,25H,5-6,8-11H2,(H,22,23);1H/b13-7+;
InChIKeySOOGFCPUDJKBBZ-FTPOTTDRSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
CID 58000395
4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride
CID 87664019
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125671
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid
CID 58000343
2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939
2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid
CID 87662372
1-[(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propyl]pyrazole-4-carboxylic acid
CID 140543948
3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
CID 23139288
2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid
CID 11154679

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride?
The IUPAC name of (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride (CID 87662362) is (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride.
What is the SMILES notation for (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride?
The canonical SMILES for (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride is Cl.O=C(O)C/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride?
The InChIKey is SOOGFCPUDJKBBZ-FTPOTTDRSA-N. The full InChI is InChI=1S/C19H22FNO3S.ClH/c20-15-4-2-1-3-14(15)18(19(24)12-5-6-12)21-10-9-16(25)13(11-21)7-8-17(22)23;/h1-4,7,12,16,18,25H,5-6,8-11H2,(H,22,23);1H/b13-7+;.
What are the key properties of (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride?
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride is sourced from PubChem (CID 87662362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).