methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate

C15H23NO4 — CID 559935

IUPACmethyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C15H23NO4/c1-15(2,3)16-9-12(17)10-20-13-7-5-11(6-8-13)14(18)19-4/h5-8,12,16-17H,9-10H2,1-4H3
InChIKeySZAYMQLNVXIKNC-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.60
Rot. Bonds6

About methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate

methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate (PubChem CID 559935) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
PubChem CID559935
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C15H23NO4/c1-15(2,3)16-9-12(17)10-20-13-7-5-11(6-8-13)14(18)19-4/h5-8,12,16-17H,9-10H2,1-4H3
InChIKeySZAYMQLNVXIKNC-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 4-[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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate (CID 559935) is methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)CNC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
The InChIKey is SZAYMQLNVXIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)16-9-12(17)10-20-13-7-5-11(6-8-13)14(18)19-4/h5-8,12,16-17H,9-10H2,1-4H3.
What are the key properties of methyl 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate?
methyl 4-[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 4-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 559935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).