methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate

C17H25NO6 — CID 13040919

IUPACmethyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)C(C)(C)NCC(O)COc1ccccc1C(=O)OC
InChIInChI=1S/C17H25NO6/c1-5-23-16(21)17(2,3)18-10-12(19)11-24-14-9-7-6-8-13(14)15(20)22-4/h6-9,12,18-19H,5,10-11H2,1-4H3
InChIKeyRIUWFNRBLOATHM-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.14
Rot. Bonds9

About methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate

methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate (PubChem CID 13040919) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
PubChem CID13040919
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Namemethyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)C(C)(C)NCC(O)COc1ccccc1C(=O)OC
InChIInChI=1S/C17H25NO6/c1-5-23-16(21)17(2,3)18-10-12(19)11-24-14-9-7-6-8-13(14)15(20)22-4/h6-9,12,18-19H,5,10-11H2,1-4H3
InChIKeyRIUWFNRBLOATHM-UHFFFAOYSA-N
XLogP1.14
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
1-chloroethyl 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropanoate
CID 70405843
ethyl N-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]carbamate;hydrochloride
CID 15566893
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-chlorobenzoyl)amino]benzoate
CID 13473046
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-[(2-fluorobenzoyl)amino]benzoate
CID 13340126
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate
CID 54156574
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate (CID 13040919) is methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate is CCOC(=O)C(C)(C)NCC(O)COc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate?
The InChIKey is RIUWFNRBLOATHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-5-23-16(21)17(2,3)18-10-12(19)11-24-14-9-7-6-8-13(14)15(20)22-4/h6-9,12,18-19H,5,10-11H2,1-4H3.
What are the key properties of methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate?
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate has a molecular weight of 339.39 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 13040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).