diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C20H27BrClNO6 — CID 46202880

IUPACdiethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Br)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H27BrClNO6/c1-6-27-16(24)20(17(25)28-7-2,23-18(26)29-19(3,4)5)11-10-13-8-9-14(21)12-15(13)22/h8-9,12H,6-7,10-11H2,1-5H3,(H,23,26)
InChIKeyDQOTTXGAMXICQT-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.42
Rot. Bonds8

About diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 46202880) has the molecular formula C20H27BrClNO6 and a molecular weight of 492.79 g/mol. Its IUPAC name is diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID46202880
Molecular FormulaC20H27BrClNO6
Molecular Weight492.79 g/mol
Exact Mass491.07
IUPAC Namediethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Br)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H27BrClNO6/c1-6-27-16(24)20(17(25)28-7-2,23-18(26)29-19(3,4)5)11-10-13-8-9-14(21)12-15(13)22/h8-9,12H,6-7,10-11H2,1-5H3,(H,23,26)
InChIKeyDQOTTXGAMXICQT-UHFFFAOYSA-N
XLogP4.42
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 68745941
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255
diethyl 2-[3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 142409291
2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium
CID 163455342
diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 23078162
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 46202880) is diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CCc1ccc(Br)cc1Cl)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is DQOTTXGAMXICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrClNO6/c1-6-27-16(24)20(17(25)28-7-2,23-18(26)29-19(3,4)5)11-10-13-8-9-14(21)12-15(13)22/h8-9,12H,6-7,10-11H2,1-5H3,(H,23,26).
What are the key properties of diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 492.79 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 46202880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).