ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate

C15H20BrNO4S — CID 8777841

IUPACethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2C)C1
InChIInChI=1S/C15H20BrNO4S/c1-3-21-15(18)12-5-4-8-17(10-12)22(19,20)14-9-13(16)7-6-11(14)2/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyYYPMUDNBJJIVTN-GFCCVEGCSA-N
MW390.30 g/mol
LogP2.72
Rot. Bonds4

About ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 8777841) has the molecular formula C15H20BrNO4S and a molecular weight of 390.30 g/mol. Its IUPAC name is ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID8777841
Molecular FormulaC15H20BrNO4S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Nameethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2C)C1
InChIInChI=1S/C15H20BrNO4S/c1-3-21-15(18)12-5-4-8-17(10-12)22(19,20)14-9-13(16)7-6-11(14)2/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m1/s1
InChIKeyYYPMUDNBJJIVTN-GFCCVEGCSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate (CID 8777841) is ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2C)C1.
What is the InChIKey of ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is YYPMUDNBJJIVTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BrNO4S/c1-3-21-15(18)12-5-4-8-17(10-12)22(19,20)14-9-13(16)7-6-11(14)2/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 390.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 8777841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).