ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

C16H31NO4 — CID 106499888

IUPACethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(C)(C)OCC)CC1
InChIInChI=1S/C16H31NO4/c1-5-20-14(18)13-7-9-16(19,10-8-13)12-17-11-15(3,4)21-6-2/h13,17,19H,5-12H2,1-4H3
InChIKeyJXJZAKZBNGKQTF-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.88
Rot. Bonds8

About ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106499888) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106499888
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCC(C)(C)OCC)CC1
InChIInChI=1S/C16H31NO4/c1-5-20-14(18)13-7-9-16(19,10-8-13)12-17-11-15(3,4)21-6-2/h13,17,19H,5-12H2,1-4H3
InChIKeyJXJZAKZBNGKQTF-UHFFFAOYSA-N
XLogP1.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
CID 107853714
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-[(3-methylbut-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106190532
ethyl 4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]cyclohexane-1-carboxylate
CID 106497816
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
CID 106499747
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-[(furan-3-ylmethylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499854
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (CID 106499888) is ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCC(C)(C)OCC)CC1.
What is the InChIKey of ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is JXJZAKZBNGKQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-20-14(18)13-7-9-16(19,10-8-13)12-17-11-15(3,4)21-6-2/h13,17,19H,5-12H2,1-4H3.
What are the key properties of ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106499888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).