4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 106499198

IUPAC4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCC2CCOC2)CC1
InChIInChI=1S/C13H23NO4/c15-12(16)11-1-4-13(17,5-2-11)9-14-7-10-3-6-18-8-10/h10-11,14,17H,1-9H2,(H,15,16)
InChIKeyIJBIPQPUPFNTLI-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.62
Rot. Bonds5

About 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499198) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499198
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCC2CCOC2)CC1
InChIInChI=1S/C13H23NO4/c15-12(16)11-1-4-13(17,5-2-11)9-14-7-10-3-6-18-8-10/h10-11,14,17H,1-9H2,(H,15,16)
InChIKeyIJBIPQPUPFNTLI-UHFFFAOYSA-N
XLogP0.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
3-(oxolan-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550051
1-[(oxolan-3-ylmethylamino)methyl]cyclopropan-1-amine
CID 65457971
4-hydroxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499501
N-[(1-methylcyclobutyl)methyl]-1-(oxolan-3-yl)methanamine
CID 115887835
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(oxolan-3-yl)methanamine
CID 103969185
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
1-[[2-(oxolan-3-yl)ethylamino]methyl]cycloheptan-1-ol
CID 102672319
N-[(1-ethylcyclobutyl)methyl]-1-(oxolan-3-yl)methanamine
CID 115887846
1-(oxolan-3-ylmethylsulfamoyl)piperidine-4-carboxylic acid
CID 54937723
4-hydroxy-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499741
4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499287

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (CID 106499198) is 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCC2CCOC2)CC1.
What is the InChIKey of 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IJBIPQPUPFNTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c15-12(16)11-1-4-13(17,5-2-11)9-14-7-10-3-6-18-8-10/h10-11,14,17H,1-9H2,(H,15,16).
What are the key properties of 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(oxolan-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).