methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate

C12H25NO3 — CID 115123454

IUPACmethyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CN(C)CCC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-12(2,3)6-7-13(4)9-10(14)8-11(15)16-5/h10,14H,6-9H2,1-5H3
InChIKeyIWUBQUVGGZNSHF-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.28
Rot. Bonds6

About methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate

methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate (PubChem CID 115123454) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate
PubChem CID115123454
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CN(C)CCC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-12(2,3)6-7-13(4)9-10(14)8-11(15)16-5/h10,14H,6-9H2,1-5H3
InChIKeyIWUBQUVGGZNSHF-UHFFFAOYSA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-4-[2-hydroxyethyl(methyl)amino]butanoate
CID 82778622
2-[[3,3-dimethylbutyl(methyl)amino]methyl]butanedioic acid
CID 115144673
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate
CID 115123397
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate
CID 115123263
methyl 3-[(3-methoxy-3-methylbutyl)-methylamino]propanoate
CID 102977149
methyl 2-[(3-methoxy-3-methylbutyl)-methylamino]acetate
CID 102977071
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
N-(3,3-dimethylbutyl)-N-methyl-2-(methylamino)acetamide
CID 115152053
methyl 3,20,20-trimethylhenicosanoate
CID 568121

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate (CID 115123454) is methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate is COC(=O)CC(O)CN(C)CCC(C)(C)C.
What is the InChIKey of methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate?
The InChIKey is IWUBQUVGGZNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-12(2,3)6-7-13(4)9-10(14)8-11(15)16-5/h10,14H,6-9H2,1-5H3.
What are the key properties of methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate?
methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate has a molecular weight of 231.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,3-dimethylbutyl(methyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 115123454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).