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

C15H23NO3S — CID 106499402

IUPACethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCc2ccsc2)CC1
InChIInChI=1S/C15H23NO3S/c1-2-19-14(17)13-3-6-15(18,7-4-13)11-16-9-12-5-8-20-10-12/h5,8,10,13,16,18H,2-4,6-7,9,11H2,1H3
InChIKeyILGDMHSTDLZQBV-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.32
Rot. Bonds6

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

ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 106499402) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate
PubChem CID106499402
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nameethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCc2ccsc2)CC1
InChIInChI=1S/C15H23NO3S/c1-2-19-14(17)13-3-6-15(18,7-4-13)11-16-9-12-5-8-20-10-12/h5,8,10,13,16,18H,2-4,6-7,9,11H2,1H3
InChIKeyILGDMHSTDLZQBV-UHFFFAOYSA-N
XLogP2.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate (CID 106499402) is ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCc2ccsc2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is ILGDMHSTDLZQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-19-14(17)13-3-6-15(18,7-4-13)11-16-9-12-5-8-20-10-12/h5,8,10,13,16,18H,2-4,6-7,9,11H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.32, 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-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106499402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).