4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid

C9H14F2N2O4 — CID 142714991

IUPAC4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid
SMILESCOCC(F)(F)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C9H14F2N2O4/c1-17-6-9(10,11)7(14)12-2-4-13(5-3-12)8(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyOMDSTYQVRGXDRU-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.09
Rot. Bonds3

About 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid

4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid (PubChem CID 142714991) has the molecular formula C9H14F2N2O4 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid
PubChem CID142714991
Molecular FormulaC9H14F2N2O4
Molecular Weight252.22 g/mol
Exact Mass252.09
IUPAC Name4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid
SMILESCOCC(F)(F)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C9H14F2N2O4/c1-17-6-9(10,11)7(14)12-2-4-13(5-3-12)8(15)16/h2-6H2,1H3,(H,15,16)
InChIKeyOMDSTYQVRGXDRU-UHFFFAOYSA-N
XLogP0.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate
CID 57201281
Tert-butyl 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylate
CID 66696120
3-Methoxy-1-piperazin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 172706703
2-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
CID 43521264
3-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 43522015
1-(4-Methylpiperazin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 60737014
3-[4-(2,2,2-Trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid
CID 61171569
Methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate
CID 78917053
2-[4-[3-(2,2-Difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
CID 103205837
3-[4-[3-(2,2-Difluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 103205839
3-(2,2-Difluoroethoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 103208966
Methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate
CID 103209833

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid (CID 142714991) is 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid is COCC(F)(F)C(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid?
The InChIKey is OMDSTYQVRGXDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O4/c1-17-6-9(10,11)7(14)12-2-4-13(5-3-12)8(15)16/h2-6H2,1H3,(H,15,16).
What are the key properties of 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid?
4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 142714991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).