ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate

C16H29NO4 — CID 106498540

IUPACethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)CC2CCCO2)CC1
InChIInChI=1S/C16H29NO4/c1-3-20-15(18)13-6-8-16(19,9-7-13)12-17(2)11-14-5-4-10-21-14/h13-14,19H,3-12H2,1-2H3
InChIKeyYFQXCVIAWJSNEF-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.58
Rot. Bonds6

About ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 106498540) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID106498540
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)CC2CCCO2)CC1
InChIInChI=1S/C16H29NO4/c1-3-20-15(18)13-6-8-16(19,9-7-13)12-17(2)11-14-5-4-10-21-14/h13-14,19H,3-12H2,1-2H3
InChIKeyYFQXCVIAWJSNEF-UHFFFAOYSA-N
XLogP1.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759
ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498688
ethyl 4-hydroxy-4-[[methyl(pentan-3-yl)amino]methyl]cyclohexane-1-carboxylate
CID 106498461
1-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclopropan-1-amine
CID 65458658
ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
CID 63897751
1-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclopentan-1-amine
CID 61435770
[1-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclopentyl]methanol
CID 62265462
N-ethyl-2-(1-hydroxycyclopentyl)-N-(oxolan-2-ylmethyl)acetamide
CID 111430742
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-hydroxy-4-(oxan-4-ylsulfinylmethyl)cyclohexane-1-carboxylate
CID 106499952
2-(1-aminocyclobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
CID 79854728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate (CID 106498540) is ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN(C)CC2CCCO2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is YFQXCVIAWJSNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-3-20-15(18)13-6-8-16(19,9-7-13)12-17(2)11-14-5-4-10-21-14/h13-14,19H,3-12H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).