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

C16H21NO6S — CID 31701192

IUPACethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C16H21NO6S/c1-3-23-16(19)13-7-5-9-17(11-13)24(20,21)14-8-4-6-12(10-14)15(18)22-2/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3/t13-/m0/s1
InChIKeyJHYNTOFXFAYLEW-ZDUSSCGKSA-N
MW355.41 g/mol
LogP1.44
Rot. Bonds5

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

ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 31701192) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID31701192
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Nameethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)OC)c2)C1
InChIInChI=1S/C16H21NO6S/c1-3-23-16(19)13-7-5-9-17(11-13)24(20,21)14-8-4-6-12(10-14)15(18)22-2/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3/t13-/m0/s1
InChIKeyJHYNTOFXFAYLEW-ZDUSSCGKSA-N
XLogP1.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
CID 92977544
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate (CID 31701192) is ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)OC)c2)C1.
What is the InChIKey of ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is JHYNTOFXFAYLEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-3-23-16(19)13-7-5-9-17(11-13)24(20,21)14-8-4-6-12(10-14)15(18)22-2/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 31701192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).