ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate

C21H28N2O4 — CID 50882875

IUPACethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(c2ccccc2N2CCN(C(=O)CC)CC2)C1
InChIInChI=1S/C21H28N2O4/c1-3-20(25)23-11-9-22(10-12-23)18-8-6-5-7-16(18)17-13-15(14-19(17)24)21(26)27-4-2/h5-8,15,17H,3-4,9-14H2,1-2H3
InChIKeyBWNSMLKZLGTWGD-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.37
Rot. Bonds5

About ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate

ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate (PubChem CID 50882875) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate
PubChem CID50882875
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(c2ccccc2N2CCN(C(=O)CC)CC2)C1
InChIInChI=1S/C21H28N2O4/c1-3-20(25)23-11-9-22(10-12-23)18-8-6-5-7-16(18)17-13-15(14-19(17)24)21(26)27-4-2/h5-8,15,17H,3-4,9-14H2,1-2H3
InChIKeyBWNSMLKZLGTWGD-UHFFFAOYSA-N
XLogP2.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate (CID 50882875) is ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate is CCOC(=O)C1CC(=O)C(c2ccccc2N2CCN(C(=O)CC)CC2)C1.
What is the InChIKey of ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate?
The InChIKey is BWNSMLKZLGTWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-20(25)23-11-9-22(10-12-23)18-8-6-5-7-16(18)17-13-15(14-19(17)24)21(26)27-4-2/h5-8,15,17H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate?
ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[2-(4-propanoylpiperazin-1-yl)phenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 50882875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).