methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate

C13H22F2N2O4 — CID 103209833

IUPACmethyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C13H22F2N2O4/c1-20-13(19)2-4-16-5-7-17(8-6-16)12(18)3-9-21-10-11(14)15/h11H,2-10H2,1H3
InChIKeyWXMHDHBSZGOWSP-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.37
Rot. Bonds8

About methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate

methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate (PubChem CID 103209833) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate
PubChem CID103209833
Molecular FormulaC13H22F2N2O4
Molecular Weight308.32 g/mol
Exact Mass308.15
IUPAC Namemethyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C13H22F2N2O4/c1-20-13(19)2-4-16-5-7-17(8-6-16)12(18)3-9-21-10-11(14)15/h11H,2-10H2,1H3
InChIKeyWXMHDHBSZGOWSP-UHFFFAOYSA-N
XLogP0.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxo-3-(2,3,5-trifluoro-4-methylpiperazin-1-yl)propanoate
CID 57201281
2,2,3,3,3-Pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59648824
Tert-butyl 4-(2,2-difluoro-3-methoxypropanoyl)piperazine-1-carboxylate
CID 66696120
4-(2-Ethoxycarbonyl-2,2-difluoro-ethyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 66760563
Methyl 2,2-difluoro-3-morpholin-4-yl-3-oxopropanoate
CID 139323299
4-(2,2-Difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid
CID 142714991
Ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
CID 154674222
3-Methoxy-1-piperazin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
CID 172706703
Ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
CID 174410956
Ethyl 3-[4-(3-ethoxy-2-fluoro-3-oxopropyl)piperazin-1-yl]-2-fluoropropanoate
CID 3775398
Ethyl 3-[4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazin-1-yl]-2,2-difluoropropanoate
CID 15414512
2-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
CID 43521264

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate (CID 103209833) is methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate?
The InChIKey is WXMHDHBSZGOWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-20-13(19)2-4-16-5-7-17(8-6-16)12(18)3-9-21-10-11(14)15/h11H,2-10H2,1H3.
What are the key properties of methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate?
methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate has a molecular weight of 308.32 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 103209833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).