3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

C13H18F6N2O4 — CID 175144333

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)CC1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-11(2,3)25-10(24)21-5-4-20(9(22)23)6-7(21)8(12(14,15)16)13(17,18)19/h7-8H,4-6H2,1-3H3,(H,22,23)
InChIKeyTVRLCLXFSHGCEZ-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.33
Rot. Bonds1

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (PubChem CID 175144333) has the molecular formula C13H18F6N2O4 and a molecular weight of 380.29 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
PubChem CID175144333
Molecular FormulaC13H18F6N2O4
Molecular Weight380.29 g/mol
Exact Mass380.12
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)CC1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6N2O4/c1-11(2,3)25-10(24)21-5-4-20(9(22)23)6-7(21)8(12(14,15)16)13(17,18)19/h7-8H,4-6H2,1-3H3,(H,22,23)
InChIKeyTVRLCLXFSHGCEZ-UHFFFAOYSA-N
XLogP3.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carboxylic acid
CID 123363014
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 66856939
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
3-(4-hydroxybutyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69210456
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
ditert-butyl 2-[(R)-(4-fluorophenyl)-hydroxymethyl]piperazine-1,4-dicarboxylate
CID 90100009
tert-butyl 4-methyl-3-propan-2-ylpiperazine-1-carboxylate tritetrafluoroborate
CID 174172881
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
tert-butyl (2R)-2,4-di(propan-2-yl)piperazine-1-carboxylate
CID 168850650
tert-butyl 4-tert-butyl-2-propan-2-ylpiperazine-1-carboxylate
CID 58334515

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (CID 175144333) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)O)CC1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The InChIKey is TVRLCLXFSHGCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O4/c1-11(2,3)25-10(24)21-5-4-20(9(22)23)6-7(21)8(12(14,15)16)13(17,18)19/h7-8H,4-6H2,1-3H3,(H,22,23).
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid has a molecular weight of 380.29 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175144333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).