dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate

C17H23NO7 — CID 58604122

IUPACdimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C17H23NO7/c1-17(2,3)25-16(21)18-6-7-24-13-9-11(14(19)22-4)8-12(10-13)15(20)23-5/h8-10H,6-7H2,1-5H3,(H,18,21)
InChIKeyMAJVXRDYLIPPBF-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.16
Rot. Bonds6

About dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 58604122) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
PubChem CID58604122
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Namedimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C17H23NO7/c1-17(2,3)25-16(21)18-6-7-24-13-9-11(14(19)22-4)8-12(10-13)15(20)23-5/h8-10H,6-7H2,1-5H3,(H,18,21)
InChIKeyMAJVXRDYLIPPBF-UHFFFAOYSA-N
XLogP2.16
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 101095133
methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
CID 142065035
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
CID 168852518
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate (CID 58604122) is dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is MAJVXRDYLIPPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-17(2,3)25-16(21)18-6-7-24-13-9-11(14(19)22-4)8-12(10-13)15(20)23-5/h8-10H,6-7H2,1-5H3,(H,18,21).
What are the key properties of dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 58604122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).