(3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid

C9H13F3N2O4 — CID 175394799

IUPAC(3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCOC(=O)CN1CCN(C(=O)O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-18-7(15)5-13-2-3-14(8(16)17)4-6(13)9(10,11)12/h6H,2-5H2,1H3,(H,16,17)/t6-/m1/s1
InChIKeyUSEXXFWMWUEDTQ-ZCFIWIBFSA-N
MW270.21 g/mol
LogP0.39
Rot. Bonds2

About (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid

(3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 175394799) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID175394799
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name(3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESCOC(=O)CN1CCN(C(=O)O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-18-7(15)5-13-2-3-14(8(16)17)4-6(13)9(10,11)12/h6H,2-5H2,1H3,(H,16,17)/t6-/m1/s1
InChIKeyUSEXXFWMWUEDTQ-ZCFIWIBFSA-N
XLogP0.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N,N'-di(trifluoroacetyl)piperazine-2-carboxylate
CID 13444668
2-[(2R,5R)-2-(difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70981254
2-[2-(Difluoromethyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 77962230
(3R)-3-methyl-5-oxo-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxylic acid
CID 130430276
2-Methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146484568
(3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
CID 146572178
tert-butyl (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 162510235
2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid
CID 162510249
2-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperazin-1-yl]acetic acid
CID 162510416
tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321288
Tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321290
Butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321779

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 175394799) is (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid is COC(=O)CN1CCN(C(=O)O)C[C@@H]1C(F)(F)F.
What is the InChIKey of (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is USEXXFWMWUEDTQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-18-7(15)5-13-2-3-14(8(16)17)4-6(13)9(10,11)12/h6H,2-5H2,1H3,(H,16,17)/t6-/m1/s1.
What are the key properties of (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid?
(3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175394799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).