2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid

C13H18N2O5 — CID 72919845

IUPAC2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid
SMILESCCOC(=O)N1CCN(C(C(=O)O)c2ccoc2)CC1
InChIInChI=1S/C13H18N2O5/c1-2-20-13(18)15-6-4-14(5-7-15)11(12(16)17)10-3-8-19-9-10/h3,8-9,11H,2,4-7H2,1H3,(H,16,17)
InChIKeyQMNUBLQCUDPBCL-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.18
Rot. Bonds4

About 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid

2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid (PubChem CID 72919845) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid
PubChem CID72919845
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid
SMILESCCOC(=O)N1CCN(C(C(=O)O)c2ccoc2)CC1
InChIInChI=1S/C13H18N2O5/c1-2-20-13(18)15-6-4-14(5-7-15)11(12(16)17)10-3-8-19-9-10/h3,8-9,11H,2,4-7H2,1H3,(H,16,17)
InChIKeyQMNUBLQCUDPBCL-UHFFFAOYSA-N
XLogP1.18
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516688
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
ethyl 4-[1-(4-aminophenyl)ethyl]piperazine-1-carboxylate
CID 107876844
ethyl 4-[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]piperazine-1-carboxylate
CID 8543837
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
CID 84751142
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217
[(1R)-3-ethoxy-1-(furan-3-yl)-3-oxopropyl]azanium
CID 7015544
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid?
The IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid (CID 72919845) is 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid?
The canonical SMILES for 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid is CCOC(=O)N1CCN(C(C(=O)O)c2ccoc2)CC1.
What is the InChIKey of 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid?
The InChIKey is QMNUBLQCUDPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-20-13(18)15-6-4-14(5-7-15)11(12(16)17)10-3-8-19-9-10/h3,8-9,11H,2,4-7H2,1H3,(H,16,17).
What are the key properties of 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid?
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid has a molecular weight of 282.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylpiperazin-1-yl)-2-(furan-3-yl)acetic acid is sourced from PubChem (CID 72919845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).