(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid

C18H20FNO4S — CID 118753469

IUPAC(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
SMILESO=C(O)/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SO
InChIInChI=1S/C18H20FNO4S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(25-24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-
InChIKeyGRUGUUKMIXOMMR-XFXZXTDPSA-N
MW365.43 g/mol
LogP3.14
Rot. Bonds6

About (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid

(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid (PubChem CID 118753469) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
PubChem CID118753469
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
SMILESO=C(O)/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SO
InChIInChI=1S/C18H20FNO4S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(25-24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-
InChIKeyGRUGUUKMIXOMMR-XFXZXTDPSA-N
XLogP3.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
(2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 130278825
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87567033
S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
(2Z)-2-[4-(2-aminoethyldisulfanyl)-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 118565531
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate
CID 90975921
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate
CID 87662652
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 23138740
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87566965

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid (CID 118753469) is (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid is O=C(O)/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SO.
What is the InChIKey of (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
The InChIKey is GRUGUUKMIXOMMR-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H20FNO4S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(25-24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-.
What are the key properties of (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid has a molecular weight of 365.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid is sourced from PubChem (CID 118753469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).