4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid

C13H25NO5 — CID 106498610

IUPAC4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOCC(O)CN(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO5/c1-14(7-11(15)8-19-2)9-13(18)5-3-10(4-6-13)12(16)17/h10-11,15,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyRWBNVJKOUNMMHO-UHFFFAOYSA-N
MW275.34 g/mol
LogP-0.07
Rot. Bonds7

About 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106498610) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106498610
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCOCC(O)CN(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO5/c1-14(7-11(15)8-19-2)9-13(18)5-3-10(4-6-13)12(16)17/h10-11,15,18H,3-9H2,1-2H3,(H,16,17)
InChIKeyRWBNVJKOUNMMHO-UHFFFAOYSA-N
XLogP-0.07
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498802
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-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498851
4-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498637
4-[[cyclopropyl(propyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498421
(2R)-1-methoxy-3-[methyl-[[(1R,2S)-2-methylcyclohexyl]methyl]amino]propan-2-ol
CID 98888549
4-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114951146
1-[[1-(2-aminoethyl)cyclopropyl]methyl-methylamino]-3-methoxypropan-2-ol
CID 65482115
4-[[cyclopentyl(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498797
ethyl 4-hydroxy-4-[[3-methoxypropyl(methyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498688
4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499519

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106498610) is 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid is COCC(O)CN(C)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RWBNVJKOUNMMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-14(7-11(15)8-19-2)9-13(18)5-3-10(4-6-13)12(16)17/h10-11,15,18H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 275.34 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).