ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate

C14H18FNO4S — CID 81307363

IUPACethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO4S/c1-2-20-14(17)11-5-4-8-16(10-11)21(18,19)13-7-3-6-12(15)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3/t11-/m0/s1
InChIKeyNMOUJBQKJVTJSR-NSHDSACASA-N
MW315.37 g/mol
LogP1.79
Rot. Bonds4

About ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 81307363) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID81307363
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Nameethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO4S/c1-2-20-14(17)11-5-4-8-16(10-11)21(18,19)13-7-3-6-12(15)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3/t11-/m0/s1
InChIKeyNMOUJBQKJVTJSR-NSHDSACASA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192
ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
CID 92977544
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
N,N-diethyl-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 23992171
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3641526
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 81307363) is ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is NMOUJBQKJVTJSR-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-2-20-14(17)11-5-4-8-16(10-11)21(18,19)13-7-3-6-12(15)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 81307363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).