dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate

C21H31NO8 — CID 68792352

IUPACdimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCNCC(=O)OC(C)(C)C)cc1)(OC)C(=O)OC
InChIInChI=1S/C21H31NO8/c1-20(2,3)30-17(23)14-22-11-12-29-16-9-7-15(8-10-16)13-21(28-6,18(24)26-4)19(25)27-5/h7-10,22H,11-14H2,1-6H3
InChIKeyUXIKVPROLFLCKY-UHFFFAOYSA-N
MW425.48 g/mol
LogP1.27
Rot. Bonds11

About dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate

dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate (PubChem CID 68792352) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate
PubChem CID68792352
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Namedimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCNCC(=O)OC(C)(C)C)cc1)(OC)C(=O)OC
InChIInChI=1S/C21H31NO8/c1-20(2,3)30-17(23)14-22-11-12-29-16-9-7-15(8-10-16)13-21(28-6,18(24)26-4)19(25)27-5/h7-10,22H,11-14H2,1-6H3
InChIKeyUXIKVPROLFLCKY-UHFFFAOYSA-N
XLogP1.27
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate with MolForge

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Related Compounds

2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioic acid
CID 68792350
tert-butyl 2-(2-phenoxyethylamino)acetate
CID 60676799
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate (CID 68792352) is dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCNCC(=O)OC(C)(C)C)cc1)(OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate?
The InChIKey is UXIKVPROLFLCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO8/c1-20(2,3)30-17(23)14-22-11-12-29-16-9-7-15(8-10-16)13-21(28-6,18(24)26-4)19(25)27-5/h7-10,22H,11-14H2,1-6H3.
What are the key properties of dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate has a molecular weight of 425.48 g/mol, XLogP of 1.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methoxy-2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 68792352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).