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

C19H26FNO6S2 — CID 20898004

IUPACethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)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)c(C)c2)CC1
InChIInChI=1S/C19H26FNO6S2/c1-3-27-19(22)14-6-8-21(9-7-14)17-11-28(23,24)12-18(17)29(25,26)15-4-5-16(20)13(2)10-15/h4-5,10,14,17-18H,3,6-9,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyMXSHAZLOVLCYLF-ROUUACIJSA-N
MW447.55 g/mol
LogP1.35
Rot. Bonds5

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

ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (PubChem CID 20898004) has the molecular formula C19H26FNO6S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
PubChem CID20898004
Molecular FormulaC19H26FNO6S2
Molecular Weight447.55 g/mol
Exact Mass447.12
IUPAC Nameethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)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)c(C)c2)CC1
InChIInChI=1S/C19H26FNO6S2/c1-3-27-19(22)14-6-8-21(9-7-14)17-11-28(23,24)12-18(17)29(25,26)15-4-5-16(20)13(2)10-15/h4-5,10,14,17-18H,3,6-9,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyMXSHAZLOVLCYLF-ROUUACIJSA-N
XLogP1.35
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
Ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate
CID 6459937
Ethyl 1-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperidine-4-carboxylate
CID 20897902
(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-(piperidin-1-YL)-1lambda6-thiolane-11-dione
CID 20897966
(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-(4-methylpiperidin-1-YL)-1lambda6-thiolane-11-dione
CID 20897968
(3R4S)-3-(4-Fluoro-3-methylbenzenesulfonyl)-4-(morpholin-4-YL)-1lambda6-thiolane-11-dione
CID 20897972
1-{(3S,4R)-4-[(4-fluoro-3-methylphenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}piperidine-4-carboxamide
CID 20897997
3-(3,5-Dimethylpiperidino)-4-[(4-fluoro-3-methylphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20898002
(3S4R)-3-{14-Dioxa-8-azaspiro[4.5]decan-8-YL}-4-(4-fluoro-3-methylbenzenesulfonyl)-1lambda6-thiolane-11-dione
CID 20898003
Ethyl 4-[(3S4R)-4-(4-fluoro-3-methylbenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperazine-1-carboxylate
CID 20996493
ethyl 2-[4-(4-fluorophenyl)sulfonyl-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]acetate
CID 42508689
Ethyl 4-(4-fluorophenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11552106

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate (CID 20898004) is ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)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)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
The InChIKey is MXSHAZLOVLCYLF-ROUUACIJSA-N. The full InChI is InChI=1S/C19H26FNO6S2/c1-3-27-19(22)14-6-8-21(9-7-14)17-11-28(23,24)12-18(17)29(25,26)15-4-5-16(20)13(2)10-15/h4-5,10,14,17-18H,3,6-9,11-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate?
ethyl 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 1.35, 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-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 20898004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).