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

C17H27NO4 — CID 11722868

IUPACmethyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C17H27NO4/c1-17(2,3)18-11-14(19)12-22-15-8-5-13(6-9-15)7-10-16(20)21-4/h5-6,8-9,14,18-19H,7,10-12H2,1-4H3
InChIKeyZSVATMHGHAZWON-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.92
Rot. Bonds8

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

methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate (PubChem CID 11722868) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate
PubChem CID11722868
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CNC(C)(C)C)cc1
InChIInChI=1S/C17H27NO4/c1-17(2,3)18-11-14(19)12-22-15-8-5-13(6-9-15)7-10-16(20)21-4/h5-6,8-9,14,18-19H,7,10-12H2,1-4H3
InChIKeyZSVATMHGHAZWON-UHFFFAOYSA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate (CID 11722868) is methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCC(O)CNC(C)(C)C)cc1.
What is the InChIKey of methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate?
The InChIKey is ZSVATMHGHAZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2,3)18-11-14(19)12-22-15-8-5-13(6-9-15)7-10-16(20)21-4/h5-6,8-9,14,18-19H,7,10-12H2,1-4H3.
What are the key properties of methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate?
methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate has a molecular weight of 309.41 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate is sourced from PubChem (CID 11722868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).