4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid

C14H21NO3S — CID 106498447

IUPAC4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccsc1)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H21NO3S/c1-15(8-11-4-7-19-9-11)10-14(18)5-2-12(3-6-14)13(16)17/h4,7,9,12,18H,2-3,5-6,8,10H2,1H3,(H,16,17)
InChIKeyDJUWRGUNUXARCD-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.19
Rot. Bonds5

About 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106498447) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106498447
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccsc1)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H21NO3S/c1-15(8-11-4-7-19-9-11)10-14(18)5-2-12(3-6-14)13(16)17/h4,7,9,12,18H,2-3,5-6,8,10H2,1H3,(H,16,17)
InChIKeyDJUWRGUNUXARCD-UHFFFAOYSA-N
XLogP2.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 106498447) is 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid is CN(Cc1ccsc1)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DJUWRGUNUXARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-15(8-11-4-7-19-9-11)10-14(18)5-2-12(3-6-14)13(16)17/h4,7,9,12,18H,2-3,5-6,8,10H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).