diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate

C19H26BrNO7 — CID 101435300

IUPACdiethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate
SMILESCCOC(=O)C(CC(CNC(=O)OC)c1cc(Br)ccc1OC)C(=O)OCC
InChIInChI=1S/C19H26BrNO7/c1-5-27-17(22)15(18(23)28-6-2)9-12(11-21-19(24)26-4)14-10-13(20)7-8-16(14)25-3/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,21,24)
InChIKeyXJWAKKLRNZGWST-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.03
Rot. Bonds10

About diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate

diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate (PubChem CID 101435300) has the molecular formula C19H26BrNO7 and a molecular weight of 460.32 g/mol. Its IUPAC name is diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate
PubChem CID101435300
Molecular FormulaC19H26BrNO7
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Namediethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate
SMILESCCOC(=O)C(CC(CNC(=O)OC)c1cc(Br)ccc1OC)C(=O)OCC
InChIInChI=1S/C19H26BrNO7/c1-5-27-17(22)15(18(23)28-6-2)9-12(11-21-19(24)26-4)14-10-13(20)7-8-16(14)25-3/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,21,24)
InChIKeyXJWAKKLRNZGWST-UHFFFAOYSA-N
XLogP3.03
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
CID 66204297
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
N-[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]acetamide
CID 82124397
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl 2-[2-amino-2-(5-bromo-2-methoxyphenyl)ethoxy]acetate
CID 61327800
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate?
The IUPAC name of diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate (CID 101435300) is diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate is CCOC(=O)C(CC(CNC(=O)OC)c1cc(Br)ccc1OC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate?
The InChIKey is XJWAKKLRNZGWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO7/c1-5-27-17(22)15(18(23)28-6-2)9-12(11-21-19(24)26-4)14-10-13(20)7-8-16(14)25-3/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,21,24).
What are the key properties of diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate?
diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate has a molecular weight of 460.32 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate is sourced from PubChem (CID 101435300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).