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

C16H25NO3S — CID 106499610

IUPACethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCc2cscc2C)CC1
InChIInChI=1S/C16H25NO3S/c1-3-20-15(18)13-4-6-16(19,7-5-13)11-17-8-14-10-21-9-12(14)2/h9-10,13,17,19H,3-8,11H2,1-2H3
InChIKeyCKMONOWDFJKIIT-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.63
Rot. Bonds6

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

ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 106499610) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate
PubChem CID106499610
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCc2cscc2C)CC1
InChIInChI=1S/C16H25NO3S/c1-3-20-15(18)13-4-6-16(19,7-5-13)11-17-8-14-10-21-9-12(14)2/h9-10,13,17,19H,3-8,11H2,1-2H3
InChIKeyCKMONOWDFJKIIT-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate (CID 106499610) is ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCc2cscc2C)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is CKMONOWDFJKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-20-15(18)13-4-6-16(19,7-5-13)11-17-8-14-10-21-9-12(14)2/h9-10,13,17,19H,3-8,11H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106499610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).