ditert-butyl 2-(1-bromoethyl)propanedioate

C13H23BrO4 — CID 175061152

IUPACditert-butyl 2-(1-bromoethyl)propanedioate
SMILESCC(Br)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23BrO4/c1-8(14)9(10(15)17-12(2,3)4)11(16)18-13(5,6)7/h8-9H,1-7H3
InChIKeyLCSZLCLQZBKMTQ-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.07
Rot. Bonds3

About ditert-butyl 2-(1-bromoethyl)propanedioate

ditert-butyl 2-(1-bromoethyl)propanedioate (PubChem CID 175061152) has the molecular formula C13H23BrO4 and a molecular weight of 323.23 g/mol. Its IUPAC name is ditert-butyl 2-(1-bromoethyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(1-bromoethyl)propanedioate
PubChem CID175061152
Molecular FormulaC13H23BrO4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Nameditert-butyl 2-(1-bromoethyl)propanedioate
SMILESCC(Br)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23BrO4/c1-8(14)9(10(15)17-12(2,3)4)11(16)18-13(5,6)7/h8-9H,1-7H3
InChIKeyLCSZLCLQZBKMTQ-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-(1-bromoethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
tert-butyl (2S)-2-bromopropanoate
CID 12882378
ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
CID 88515400
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate
CID 88515399
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
ditert-butyl 2-(4-oxohexan-2-yl)propanedioate
CID 10686746

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(1-bromoethyl)propanedioate?
The IUPAC name of ditert-butyl 2-(1-bromoethyl)propanedioate (CID 175061152) is ditert-butyl 2-(1-bromoethyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(1-bromoethyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(1-bromoethyl)propanedioate is CC(Br)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(1-bromoethyl)propanedioate?
The InChIKey is LCSZLCLQZBKMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO4/c1-8(14)9(10(15)17-12(2,3)4)11(16)18-13(5,6)7/h8-9H,1-7H3.
What are the key properties of ditert-butyl 2-(1-bromoethyl)propanedioate?
ditert-butyl 2-(1-bromoethyl)propanedioate has a molecular weight of 323.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(1-bromoethyl)propanedioate is sourced from PubChem (CID 175061152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).