ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate

C14H24N2O4 — CID 106498377

IUPACethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCNC(=O)C2)CC1
InChIInChI=1S/C14H24N2O4/c1-2-20-13(18)11-3-5-14(19,6-4-11)10-16-8-7-15-12(17)9-16/h11,19H,2-10H2,1H3,(H,15,17)
InChIKeyVROKEMUTLABLHY-UHFFFAOYSA-N
MW284.36 g/mol
LogP-0.10
Rot. Bonds4

About ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 106498377) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID106498377
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCNC(=O)C2)CC1
InChIInChI=1S/C14H24N2O4/c1-2-20-13(18)11-3-5-14(19,6-4-11)10-16-8-7-15-12(17)9-16/h11,19H,2-10H2,1H3,(H,15,17)
InChIKeyVROKEMUTLABLHY-UHFFFAOYSA-N
XLogP-0.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate (CID 106498377) is ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN2CCNC(=O)C2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VROKEMUTLABLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-2-20-13(18)11-3-5-14(19,6-4-11)10-16-8-7-15-12(17)9-16/h11,19H,2-10H2,1H3,(H,15,17).
What are the key properties of ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(3-oxopiperazin-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).