ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate

C18H24FNO6S2 — CID 20897902

IUPACethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FNO6S2/c1-2-26-18(21)13-7-9-20(10-8-13)16-11-27(22,23)12-17(16)28(24,25)15-5-3-14(19)4-6-15/h3-6,13,16-17H,2,7-12H2,1H3/t16-,17-/m0/s1
InChIKeyBFXAEPYKEQPDDO-IRXDYDNUSA-N
MW433.52 g/mol
LogP1.04
Rot. Bonds5

About ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate

ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (PubChem CID 20897902) has the molecular formula C18H24FNO6S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
PubChem CID20897902
Molecular FormulaC18H24FNO6S2
Molecular Weight433.52 g/mol
Exact Mass433.10
IUPAC Nameethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FNO6S2/c1-2-26-18(21)13-7-9-20(10-8-13)16-11-27(22,23)12-17(16)28(24,25)15-5-3-14(19)4-6-15/h3-6,13,16-17H,2,7-12H2,1H3/t16-,17-/m0/s1
InChIKeyBFXAEPYKEQPDDO-IRXDYDNUSA-N
XLogP1.04
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (CID 20897902) is ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The InChIKey is BFXAEPYKEQPDDO-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24FNO6S2/c1-2-26-18(21)13-7-9-20(10-8-13)16-11-27(22,23)12-17(16)28(24,25)15-5-3-14(19)4-6-15/h3-6,13,16-17H,2,7-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20897902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).