4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

C13H25NO4 — CID 106499519

IUPAC4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCOCCC(C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO4/c1-10(5-8-18-2)14-9-13(17)6-3-11(4-7-13)12(15)16/h10-11,14,17H,3-9H2,1-2H3,(H,15,16)
InChIKeyJKWNEGVYUVWQHE-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.01
Rot. Bonds7

About 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499519) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499519
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCOCCC(C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO4/c1-10(5-8-18-2)14-9-13(17)6-3-11(4-7-13)12(15)16/h10-11,14,17H,3-9H2,1-2H3,(H,15,16)
InChIKeyJKWNEGVYUVWQHE-UHFFFAOYSA-N
XLogP1.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxybutan-2-ylamino)methyl]cycloheptan-1-ol
CID 64604658
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499668
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499295
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499264
4-[[[1-(diethylamino)-1-oxopropan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499719
4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499600
1-[(4-methoxybutan-2-ylamino)methyl]cyclopentane-1-carboxamide
CID 115720548
4-hydroxy-4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499376
1-[(1-methoxypropan-2-ylamino)methyl]cyclopentan-1-ol
CID 65107675
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
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-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 106499519) is 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is COCCC(C)NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JKWNEGVYUVWQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-10(5-8-18-2)14-9-13(17)6-3-11(4-7-13)12(15)16/h10-11,14,17H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).