methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate

C15H23NO4 — CID 13040879

IUPACmethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)16-9-11(17)10-20-13-8-6-5-7-12(13)14(18)19-4/h5-8,11,16-17H,9-10H2,1-4H3
InChIKeyNZIYLLHOEIBFDE-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.60
Rot. Bonds6

About methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate

methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate (PubChem CID 13040879) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
PubChem CID13040879
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)16-9-11(17)10-20-13-8-6-5-7-12(13)14(18)19-4/h5-8,11,16-17H,9-10H2,1-4H3
InChIKeyNZIYLLHOEIBFDE-UHFFFAOYSA-N
XLogP1.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate 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

methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide
CID 54435881
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(tert-butylamino)-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate (CID 13040879) is methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate is COC(=O)c1ccccc1OCC(O)CNC(C)(C)C.
What is the InChIKey of methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The InChIKey is NZIYLLHOEIBFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)16-9-11(17)10-20-13-8-6-5-7-12(13)14(18)19-4/h5-8,11,16-17H,9-10H2,1-4H3.
What are the key properties of methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate has a molecular weight of 281.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 13040879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).