methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate

C15H23NO3 — CID 115123341

IUPACmethyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
SMILESCOC(=O)CC(O)CNCc1c(C)cc(C)cc1C
InChIInChI=1S/C15H23NO3/c1-10-5-11(2)14(12(3)6-10)9-16-8-13(17)7-15(18)19-4/h5-6,13,16-17H,7-9H2,1-4H3
InChIKeyRTJZCWVXDHNMIZ-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.63
Rot. Bonds6

About methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate

methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate (PubChem CID 115123341) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
PubChem CID115123341
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
SMILESCOC(=O)CC(O)CNCc1c(C)cc(C)cc1C
InChIInChI=1S/C15H23NO3/c1-10-5-11(2)14(12(3)6-10)9-16-8-13(17)7-15(18)19-4/h5-6,13,16-17H,7-9H2,1-4H3
InChIKeyRTJZCWVXDHNMIZ-UHFFFAOYSA-N
XLogP1.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 115123344
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
2-[(2,4,6-trimethylphenyl)methylamino]acetic acid
CID 43135215
ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
CID 103239917
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
methyl 3-(2,4,6-trimethylphenyl)hexanoate
CID 112508703
methyl 2-(2-hydroxy-4,6-dimethylphenyl)acetate
CID 131029302
2-methyl-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
CID 115198487
1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one
CID 175538765
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate?
The IUPAC name of methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate (CID 115123341) is methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate?
The canonical SMILES for methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate is COC(=O)CC(O)CNCc1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate?
The InChIKey is RTJZCWVXDHNMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-5-11(2)14(12(3)6-10)9-16-8-13(17)7-15(18)19-4/h5-6,13,16-17H,7-9H2,1-4H3.
What are the key properties of methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate?
methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate has a molecular weight of 265.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate is sourced from PubChem (CID 115123341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).