ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate

C12H20F3NO4S — CID 124889554

IUPACethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate
SMILESCCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C12H20F3NO4S/c1-3-20-11(17)8-10(12(13,14)15)21(18,19)16-7-5-4-6-9(16)2/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyZJANHAAHEBVYKK-ZJUUUORDSA-N
MW331.36 g/mol
LogP2.07
Rot. Bonds5

About ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate

ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate (PubChem CID 124889554) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate
PubChem CID124889554
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Nameethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate
SMILESCCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C12H20F3NO4S/c1-3-20-11(17)8-10(12(13,14)15)21(18,19)16-7-5-4-6-9(16)2/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyZJANHAAHEBVYKK-ZJUUUORDSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate?
The IUPAC name of ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate (CID 124889554) is ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate.
What is the SMILES notation for ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate?
The canonical SMILES for ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate is CCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)N1CCCC[C@H]1C.
What is the InChIKey of ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate?
The InChIKey is ZJANHAAHEBVYKK-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-3-20-11(17)8-10(12(13,14)15)21(18,19)16-7-5-4-6-9(16)2/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate?
ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate has a molecular weight of 331.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate is sourced from PubChem (CID 124889554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).