ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate

C19H26F2N2O4 — CID 174833091

IUPACethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate
SMILESCCOC(=O)c1ccc(N2CCN(OC(=O)C(C)(C)C)C(C)C2)c(F)c1F
InChIInChI=1S/C19H26F2N2O4/c1-6-26-17(24)13-7-8-14(16(21)15(13)20)22-9-10-23(12(2)11-22)27-18(25)19(3,4)5/h7-8,12H,6,9-11H2,1-5H3
InChIKeyZOVSZWQRWJAMBK-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.16
Rot. Bonds4

About ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate

ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate (PubChem CID 174833091) has the molecular formula C19H26F2N2O4 and a molecular weight of 384.42 g/mol. Its IUPAC name is ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate
PubChem CID174833091
Molecular FormulaC19H26F2N2O4
Molecular Weight384.42 g/mol
Exact Mass384.19
IUPAC Nameethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate
SMILESCCOC(=O)c1ccc(N2CCN(OC(=O)C(C)(C)C)C(C)C2)c(F)c1F
InChIInChI=1S/C19H26F2N2O4/c1-6-26-17(24)13-7-8-14(16(21)15(13)20)22-9-10-23(12(2)11-22)27-18(25)19(3,4)5/h7-8,12H,6,9-11H2,1-5H3
InChIKeyZOVSZWQRWJAMBK-UHFFFAOYSA-N
XLogP3.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate?
The IUPAC name of ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate (CID 174833091) is ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate.
What is the SMILES notation for ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate?
The canonical SMILES for ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate is CCOC(=O)c1ccc(N2CCN(OC(=O)C(C)(C)C)C(C)C2)c(F)c1F.
What is the InChIKey of ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate?
The InChIKey is ZOVSZWQRWJAMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4/c1-6-26-17(24)13-7-8-14(16(21)15(13)20)22-9-10-23(12(2)11-22)27-18(25)19(3,4)5/h7-8,12H,6,9-11H2,1-5H3.
What are the key properties of ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate?
ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate has a molecular weight of 384.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,2-dimethylpropanoyloxy)-3-methylpiperazin-1-yl]-2,3-difluorobenzoate is sourced from PubChem (CID 174833091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).