4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid

C12H23NO4 — CID 106498851

IUPAC4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(CO)N(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO4/c1-9(7-14)13(2)8-12(17)5-3-10(4-6-12)11(15)16/h9-10,14,17H,3-8H2,1-2H3,(H,15,16)
InChIKeyHEOQEBLMUGGOKJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.30
Rot. Bonds5

About 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106498851) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106498851
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(CO)N(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO4/c1-9(7-14)13(2)8-12(17)5-3-10(4-6-12)11(15)16/h9-10,14,17H,3-8H2,1-2H3,(H,15,16)
InChIKeyHEOQEBLMUGGOKJ-UHFFFAOYSA-N
XLogP0.30
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498837
4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498497
4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498735
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498625
4-[[cyclopropyl(propyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498421
4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498797
4-hydroxy-4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499376
4-hydroxy-4-[[methyl(piperidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498506
4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106498610
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499668
4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
CID 106036376

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 106498851) is 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(CO)N(C)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HEOQEBLMUGGOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(7-14)13(2)8-12(17)5-3-10(4-6-12)11(15)16/h9-10,14,17H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).