(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid

C14H17F3N2O5S — CID 68988926

IUPAC(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](CCOc2ccc(S(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O5S/c15-14(16,17)25(22,23)12-3-1-11(2-4-12)24-8-5-10-9-19(13(20)21)7-6-18-10/h1-4,10,18H,5-9H2,(H,20,21)/t10-/m1/s1
InChIKeyXXSGRYWRGQKEAM-SNVBAGLBSA-N
MW382.36 g/mol
LogP1.70
Rot. Bonds5

About (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid

(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid (PubChem CID 68988926) has the molecular formula C14H17F3N2O5S and a molecular weight of 382.36 g/mol. Its IUPAC name is (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid
PubChem CID68988926
Molecular FormulaC14H17F3N2O5S
Molecular Weight382.36 g/mol
Exact Mass382.08
IUPAC Name(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](CCOc2ccc(S(=O)(=O)C(F)(F)F)cc2)C1
InChIInChI=1S/C14H17F3N2O5S/c15-14(16,17)25(22,23)12-3-1-11(2-4-12)24-8-5-10-9-19(13(20)21)7-6-18-10/h1-4,10,18H,5-9H2,(H,20,21)/t10-/m1/s1
InChIKeyXXSGRYWRGQKEAM-SNVBAGLBSA-N
XLogP1.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985680
3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 69174887
(3R)-3-[2-(2,3-dimethoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985329
[2-(methylamino)-2-oxoethyl] 3-[2-(4-chlorophenoxy)ethyl]piperazine-1-carboxylate
CID 141121561
(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid
CID 68664807
(3R)-3-[2-(1,2-benzoxazol-3-yloxy)ethyl]piperazine-1-carboxylic acid
CID 68990967
benzyl (3R)-3-[2-(4-pyrazol-1-ylphenoxy)ethyl]piperazine-1-carboxylate;hydrochloride
CID 140537866
3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 69174781
3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid
CID 69263088
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68990033
benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate
CID 91313946

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid (CID 68988926) is (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN[C@H](CCOc2ccc(S(=O)(=O)C(F)(F)F)cc2)C1.
What is the InChIKey of (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid?
The InChIKey is XXSGRYWRGQKEAM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F3N2O5S/c15-14(16,17)25(22,23)12-3-1-11(2-4-12)24-8-5-10-9-19(13(20)21)7-6-18-10/h1-4,10,18H,5-9H2,(H,20,21)/t10-/m1/s1.
What are the key properties of (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid?
(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid has a molecular weight of 382.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68988926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).