[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone

C17H20FNO4S — CID 100619159

IUPAC[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H20FNO4S/c18-15-5-3-12(4-6-15)16(20)13-2-1-8-19(10-13)17(21)14-7-9-24(22,23)11-14/h3-6,13-14H,1-2,7-11H2/t13-,14-/m0/s1
InChIKeyHZACTKBUXLIRPF-KBPBESRZSA-N
MW353.42 g/mol
LogP1.68
Rot. Bonds3

About [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone

[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone (PubChem CID 100619159) has the molecular formula C17H20FNO4S and a molecular weight of 353.42 g/mol. Its IUPAC name is [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
PubChem CID100619159
Molecular FormulaC17H20FNO4S
Molecular Weight353.42 g/mol
Exact Mass353.11
IUPAC Name[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H20FNO4S/c18-15-5-3-12(4-6-15)16(20)13-2-1-8-19(10-13)17(21)14-7-9-24(22,23)11-14/h3-6,13-14H,1-2,7-11H2/t13-,14-/m0/s1
InChIKeyHZACTKBUXLIRPF-KBPBESRZSA-N
XLogP1.68
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[(3S)-3-(4-fluorobenzoyl)piperidin-1-yl]methanone
CID 69455656
(4-fluorophenyl)-[1-(2-hydroxycyclopentanecarbonyl)piperidin-3-yl]methanone
CID 110014714
2-amino-1-[3-(4-fluorobenzoyl)piperidin-1-yl]ethanone
CID 119332026
cyclopentyl-[3-(4-methoxybenzoyl)piperidin-1-yl]methanone
CID 110394678
[(3R)-1,1-dioxothiolan-3-yl]-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 94005516
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
(2R)-2-amino-1-[3-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one
CID 119332040
(4-fluorophenyl)-[(3S)-1-(morpholine-4-carbonyl)piperidin-3-yl]methanone
CID 69455638
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982
N,N-diethyl-3-(4-fluorobenzoyl)piperidine-1-carboxamide
CID 110394813
(4-fluorophenyl)-[1-(3-methylbenzoyl)piperidin-3-yl]methanone
CID 110394780

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone (CID 100619159) is [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is HZACTKBUXLIRPF-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20FNO4S/c18-15-5-3-12(4-6-15)16(20)13-2-1-8-19(10-13)17(21)14-7-9-24(22,23)11-14/h3-6,13-14H,1-2,7-11H2/t13-,14-/m0/s1.
What are the key properties of [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone?
[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 353.42 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 100619159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).