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

C15H28N2O3 — CID 106498365

IUPACethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCN(C)CC2)CC1
InChIInChI=1S/C15H28N2O3/c1-3-20-14(18)13-4-6-15(19,7-5-13)12-17-10-8-16(2)9-11-17/h13,19H,3-12H2,1-2H3
InChIKeyNUBCOZFBASSAJQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP0.72
Rot. Bonds4

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

ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 106498365) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID106498365
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN2CCN(C)CC2)CC1
InChIInChI=1S/C15H28N2O3/c1-3-20-14(18)13-4-6-15(19,7-5-13)12-17-10-8-16(2)9-11-17/h13,19H,3-12H2,1-2H3
InChIKeyNUBCOZFBASSAJQ-UHFFFAOYSA-N
XLogP0.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-4-(1,4-thiazepan-4-ylmethyl)cyclohexane-1-carboxylate
CID 106498524
ethyl 4-[(3-ethylpyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498847
ethyl 4-hydroxy-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 106498884
ethyl 4-hydroxy-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 106498832
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 144962699
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498461
ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 118534908
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-[[(2S)-2-methyloxiran-2-yl]methyl]piperidine-4-carboxylate
CID 86604813

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate (CID 106498365) is ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN2CCN(C)CC2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is NUBCOZFBASSAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-3-20-14(18)13-4-6-15(19,7-5-13)12-17-10-8-16(2)9-11-17/h13,19H,3-12H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).