ditert-butyl 2-(4-bromophenyl)propanedioate

C17H23BrO4 — CID 57352041

IUPACditert-butyl 2-(4-bromophenyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrO4/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)11-7-9-12(18)10-8-11/h7-10,13H,1-6H3
InChIKeyDSFWQGCMVGWAON-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.22
Rot. Bonds3

About ditert-butyl 2-(4-bromophenyl)propanedioate

ditert-butyl 2-(4-bromophenyl)propanedioate (PubChem CID 57352041) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is ditert-butyl 2-(4-bromophenyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(4-bromophenyl)propanedioate
PubChem CID57352041
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Nameditert-butyl 2-(4-bromophenyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrO4/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)11-7-9-12(18)10-8-11/h7-10,13H,1-6H3
InChIKeyDSFWQGCMVGWAON-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 95479639
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 163290959

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(4-bromophenyl)propanedioate?
The IUPAC name of ditert-butyl 2-(4-bromophenyl)propanedioate (CID 57352041) is ditert-butyl 2-(4-bromophenyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(4-bromophenyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(4-bromophenyl)propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of ditert-butyl 2-(4-bromophenyl)propanedioate?
The InChIKey is DSFWQGCMVGWAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-16(2,3)21-14(19)13(15(20)22-17(4,5)6)11-7-9-12(18)10-8-11/h7-10,13H,1-6H3.
What are the key properties of ditert-butyl 2-(4-bromophenyl)propanedioate?
ditert-butyl 2-(4-bromophenyl)propanedioate has a molecular weight of 371.27 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(4-bromophenyl)propanedioate is sourced from PubChem (CID 57352041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).