ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate

C16H25NO3S — CID 106498446

IUPACethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)Cc2ccsc2)CC1
InChIInChI=1S/C16H25NO3S/c1-3-20-15(18)14-4-7-16(19,8-5-14)12-17(2)10-13-6-9-21-11-13/h6,9,11,14,19H,3-5,7-8,10,12H2,1-2H3
InChIKeySMVZQGSOZVMDNM-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.66
Rot. Bonds6

About ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 106498446) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID106498446
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)Cc2ccsc2)CC1
InChIInChI=1S/C16H25NO3S/c1-3-20-15(18)14-4-7-16(19,8-5-14)12-17(2)10-13-6-9-21-11-13/h6,9,11,14,19H,3-5,7-8,10,12H2,1-2H3
InChIKeySMVZQGSOZVMDNM-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate (CID 106498446) is ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN(C)Cc2ccsc2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is SMVZQGSOZVMDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-20-15(18)14-4-7-16(19,8-5-14)12-17(2)10-13-6-9-21-11-13/h6,9,11,14,19H,3-5,7-8,10,12H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.66, 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(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).