4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid

C13H25NO3 — CID 82770933

IUPAC4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid
SMILESCN(CC(O)CC(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H25NO3/c1-13(2)6-4-10(5-7-13)14(3)9-11(15)8-12(16)17/h10-11,15H,4-9H2,1-3H3,(H,16,17)
InChIKeyUJCSDHDEKZPADQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds5

About 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid

4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid (PubChem CID 82770933) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid
PubChem CID82770933
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid
SMILESCN(CC(O)CC(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H25NO3/c1-13(2)6-4-10(5-7-13)14(3)9-11(15)8-12(16)17/h10-11,15H,4-9H2,1-3H3,(H,16,17)
InChIKeyUJCSDHDEKZPADQ-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[cyclopentyl(methyl)amino]-3-hydroxybutanoic acid
CID 82778087
3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 82776291
(2S)-1-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol
CID 103935271
3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
CID 82776779
1-[(4,4-dimethylcyclohexyl)-methylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106992167
1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol
CID 107263935
3-[(4,4-dimethylcyclohexyl)-methylamino]-3-methylbutanoic acid
CID 110838605
3-amino-4-[cyclohexyl(methyl)amino]butanoic acid
CID 115241626
1,3-bis[cyclooctyl(methyl)amino]propan-2-ol
CID 130316337
ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate
CID 82776528
3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
CID 82768960
3-[1,4-dioxaspiro[4.5]decan-8-yl(methyl)amino]propane-1,2-diol
CID 82850549

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid (CID 82770933) is 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid is CN(CC(O)CC(=O)O)C1CCC(C)(C)CC1.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid?
The InChIKey is UJCSDHDEKZPADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2)6-4-10(5-7-13)14(3)9-11(15)8-12(16)17/h10-11,15H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid?
4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 82770933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).