4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid

C16H29NO3 — CID 106498880

IUPAC4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CC(C)C(C)N(CC2(O)CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H29NO3/c1-11-8-12(2)13(3)17(9-11)10-16(20)6-4-14(5-7-16)15(18)19/h11-14,20H,4-10H2,1-3H3,(H,18,19)
InChIKeyMLEDLAAPXNNNQK-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.36
Rot. Bonds3

About 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106498880) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID106498880
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CC(C)C(C)N(CC2(O)CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H29NO3/c1-11-8-12(2)13(3)17(9-11)10-16(20)6-4-14(5-7-16)15(18)19/h11-14,20H,4-10H2,1-3H3,(H,18,19)
InChIKeyMLEDLAAPXNNNQK-UHFFFAOYSA-N
XLogP2.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 106498880) is 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid is CC1CC(C)C(C)N(CC2(O)CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MLEDLAAPXNNNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11-8-12(2)13(3)17(9-11)10-16(20)6-4-14(5-7-16)15(18)19/h11-14,20H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).