2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C11H17F3N2O4 — CID 107877170

IUPAC2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCOC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O4/c1-2-20-10(19)16-5-3-15(4-6-16)7-8(9(17)18)11(12,13)14/h8H,2-7H2,1H3,(H,17,18)
InChIKeyJPGYOHXVBALLRZ-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.02
Rot. Bonds4

About 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 107877170) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID107877170
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCOC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O4/c1-2-20-10(19)16-5-3-15(4-6-16)7-8(9(17)18)11(12,13)14/h8H,2-7H2,1H3,(H,17,18)
InChIKeyJPGYOHXVBALLRZ-UHFFFAOYSA-N
XLogP1.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Ethoxycarbonyl-2,2-difluoro-ethyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 66760563
Tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid
CID 174208200
3-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 43522015
2,2,2-Trifluoroethyl 4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 60706001
3-[4-(2,2,2-Trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid
CID 61171569
2-Methyl-3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61599242
3-[Ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827763
2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 62968411
2-Methyl-3-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62970398
2,2,2-Trifluoroethyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
CID 78971791
2-[(4-Ethyl-2,3-dioxopiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996415
1-Piperazinepropanoic acid, 4-acetyl-I+/--(trifluoromethyl)-
CID 80996961

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 107877170) is 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is CCOC(=O)N1CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is JPGYOHXVBALLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-2-20-10(19)16-5-3-15(4-6-16)7-8(9(17)18)11(12,13)14/h8H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 298.26 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 107877170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).